PhytoHub: Showing entry for 4-Amino-(5-formylmethyl- amino) 1,3-dimethyluracil

4-Amino-(5-formylmethyl- amino) 1,3-dimethyluracil

Identification

PhytoHub ID

PHUB002541

Name

4-Amino-(5-formylmethyl- amino) 1,3-dimethyluracil

Systematic Name

4-Amino-(5-formylmethyl- amino) 1,3-dimethyluracil

Synonyms

Not Available

CAS Number

Not Available

Average Mass

198.182

Monoisotopic Mass

198.075290198

Chemical Formula

C₇H₁₀N₄O₃

IUPAC Name

N-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)formamide

InChI Key

ZNDGAXCBZGSJGU-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C7H10N4O3/c1-10-5(8)4(9-3-12)6(13)11(2)7(10)14/h3H,8H2,1-2H3,(H,9,12)

SMILES

CN1C(=O)N(C)C(=O)C(NC=O)=C1N

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.09e+01 g/l
LogS (ALOGPS): -1.26
LogP (ALOGPS): -1.66
Hydrogen Acceptors: 4
Hydrogen Donors: 2
Rotatable Bond Count: 1
Polar Surface Area: 95.74000000000001
Refractivity: 57.2769
Polarizability: 18.351810478032647
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -3.9510378438645817
pKa (strongest acidic): 12.561728624444427
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: N-containing compound metabolites
Class: Alkaloid metabolites
Sub-class: Purines and pyrimidines (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Caffeine	N-containing compounds	Alkaloids	Purines and pyrimidines	Show Food Phytochemical
Cocoa purines	N-containing compounds	Alkaloids	Purines and pyrimidines	Show Food Phytochemical

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(58.03104,0.41644895);(83.02612,0.07457545);(85.04141,1.0);(113.039,0.81062745);(140.0491,0.85889062);(142.0658,0.01068574);(169.0737,0.06101372);(197.0716,0.22726953)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(55.03157,0.01075253);(58.03104,0.64985162);(83.02612,0.05462688);(85.04141,1.0);(113.039,0.35119114);(140.0491,0.05200927);(169.0737,0.02532613)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(55.03157,0.0268243);(56.01653,0.01644687);(58.03104,1.0);(83.02612,0.0541038);(85.04141,0.69598691);(113.039,0.03864651)
LC-MS/MS	LC-ESI-QTOF	Negative	high	View Spectrum	(55.03157,0.04147553);(56.01653,0.02513027);(58.03104,1.0);(83.02612,0.02744622);(85.04141,0.26110097)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(97.03981,0.011);(171.08816,0.529);(172.09125,0.037);(181.07252,1.0);(182.07573,0.079);(199.08327,0.041)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(54.03335,0.076);(55.01743,0.206);(57.04408,1.0);(58.02874,0.082);(69.04448,0.439);(71.04871,0.149);(72.04439,0.309);(82.02852,0.784);(85.06469,0.269);(97.03963,0.038);(107.02432,0.115);(107.04972,0.126);(111.04358,0.141);(112.07574,0.031);(124.05048,0.069);(171.08917,0.197);(172.0907,0.032);(199.0834,0.027);(199.08601,0.027);(200.09314,0.011)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(171.0881,0.54563945);(172.0912,0.03694018);(181.07289,1.0);(182.07547,0.07160624);(199.08321,0.02994035)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(57.04408,1.0);(59.05944,0.0150779);(67.02829,0.04692916);(69.04469,0.42460746);(69.06894,0.23690289);(72.04421,0.14460112);(72.08668,0.07108974);(82.02854,0.85804698);(83.08533,0.02160004);(94.03874,0.01638535);(97.03945,0.040635);(107.02417,0.12917598);(111.04371,0.03483151);(124.05086,0.04984601);(156.06454,0.11870131);(171.0881,0.13542635);(172.0912,0.01175947);(181.07289,0.08959176);(182.07547,0.01467631);(199.08321,0.02667583)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(57.04605,0.01208386);(82.03088,0.01715799);(171.0895,0.46491817);(181.0755,1.0);(199.0851,0.06511225)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(57.04605,0.1457797);(67.03035,0.0173459);(69.04742,0.11226536);(72.04696,0.03378587);(82.03088,0.26776232);(97.04194,0.04804584);(107.0242,0.04300708);(124.0537,0.06646738);(156.0649,0.06474167);(171.0895,0.53371799);(181.0755,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(54.03465,0.01626071);(55.02681,0.01805251);(57.04605,1.0);(58.02853,0.02887667);(58.05484,0.01477468);(59.06186,0.01047559);(67.03035,0.05405356);(68.01236,0.01895758);(68.03515,0.0101209);(69.04742,0.55672291);(71.0507,0.025978);(72.04696,0.16606838);(79.03064,0.02898675);(81.04533,0.03864288);(82.03088,0.95622023);(84.03255,0.01939788);(85.06473,0.0221559);(86.07436,0.0135883);(87.05772,0.01423653);(89.07379,0.01544125);(97.04194,0.07154345);(107.0242,0.16646588);(111.0454,0.04859867);(124.0537,0.08263058);(139.042,0.02924971);(156.0649,0.20973196);(171.0895,0.27386362);(181.0755,0.33864961)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(52.02008,0.01355856);(54.03465,0.0373201);(55.02425,0.03613257);(56.03835,0.0218495);(57.04605,1.0);(58.02853,0.05078061);(58.05484,0.05992134);(59.06186,0.01433209);(67.03035,0.04671141);(68.03799,0.02996612);(69.04742,0.39862399);(70.01513,0.01063876);(71.0507,0.03399719);(72.04696,0.1369475);(79.03064,0.0651236);(81.04533,0.04341573);(82.03088,0.56515084);(84.03255,0.02840271);(85.06473,0.01622234);(107.0242,0.09689281);(111.0454,0.0316766);(139.042,0.01984486);(156.0649,0.06080382);(171.0895,0.02396854);(181.0755,0.01326985)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(154.0611029,1.954595245);(167.0563519,3.711823758);(169.0720019,45.35594214);(171.087652,9.518982973);(181.0720019,4.039595484);(199.0825666,24.13475697)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(56.0130901,2.150004199);(84.00800472,2.257151901);(97.0396392,1.635897341);(110.0348882,2.326342618);(112.0505382,11.20064337);(114.0661883,4.801909859);(124.0505382,1.398279355);(140.0454529,2.137207031);(141.0770873,2.04491863);(142.0611029,3.802185595);(154.0611029,5.383875562);(155.0563519,4.593469405);(169.0720019,22.28654534);(171.087652,5.446805128);(181.0720019,3.996464767);(199.0825666,5.18709465)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(15.02292652,1.796858072);(53.01342445,3.378530412);(55.02907452,6.075377948);(57.04472458,11.21128443);(59.06037464,11.82405281);(83.02398914,10.88456616);(85.0396392,5.736816284);(110.0348882,4.849995416);(112.0505382,16.05052931);(114.0661883,8.345258199)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(29.00328823,15.18841488);(56.01418726,7.563703384);(83.0250863,3.270582183);(85.04073636,3.215495159);(87.05638642,3.661772466);(89.07203649,3.918538294);(112.0516354,3.018129523);(138.0308999,2.179483543);(140.04655,8.490128412);(142.0622001,3.365699461);(153.041799,1.823848666);(169.0730991,10.49856803);(197.0680137,14.74671664)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(29.00328823,2.755995539);(44.01418726,1.664662022);(56.01418726,4.211755709);(57.04582174,2.582047441);(81.00943623,6.252862058);(83.0250863,19.38695234);(85.04073636,5.662882456);(109.0043509,1.536206628);(110.0359853,6.831771459);(111.0200009,5.165328369);(112.0516354,9.982082421);(113.035651,2.948936509);(140.04655,6.112245216);(169.0730991,5.243641982)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(26.00362258,7.8956544);(29.00328823,6.499439328);(44.01418726,9.973891004);(55.03017168,4.072196298);(56.01418726,8.207493526);(57.04582174,3.877569313);(58.02983733,2.306704964);(81.00943623,2.5771954);(83.0250863,8.472778274);(85.04073636,3.385438009);(96.02033526,2.409266143);(98.03598533,5.755951355);(110.0359853,3.733750301);(112.0516354,4.418331198);(139.0625344,2.074995194);(140.04655,2.368459836);(153.041799,3.787584492)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Caffeine	Arabica coffee	Coffee and coffee products	Publications	Show
Caffeine	Black tea	Teas and herbal teas	Publications	Show
Caffeine	Blackcurrant	Fruit, Berries	Publications	Show
Caffeine	Chocolate	Cocoa and cocoa products	Publications	Show
Caffeine	Cocoa	Cocoa and cocoa products	Publications	Show
Cocoa purines	Cocoa	Cocoa and cocoa products	Publications	Show
Caffeine	Cocoa bean	Cocoa and cocoa products	Publications	Show
Caffeine	Coffee	Coffee and coffee products	Publications	Show
Caffeine	Green tea	Teas and herbal teas	Publications	Show
Caffeine	Green/roasted coffee	Coffee and coffee products	Publications	Show
Caffeine	Guarana	Beverages, Non-alcoholic	Publications	Show
Caffeine	Mate	Teas and herbal teas	Publications	Show
Caffeine	Mocha coffee	Coffee and coffee products	Publications	Show
Caffeine	Roasted coffee	Coffee and coffee products	Publications	Show
Caffeine	Soda	Beverages, Non-alcoholic	Publications	Show
Caffeine	Tea	Teas and herbal teas	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Caffeine		4-Amino-(5-formylmethyl- amino) 1,3-dimethyluracil	human	urine	host metabolism	Not Available	Not Available	1-5%	C₇H₁₀N₄O₃	198.075290198	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 4-Amino-(5-formylmethyl- amino) 1,3-dimethyluracil