bis(5-acetyl-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,6,7,8-tetrahydropteridin-4-one);2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one

C32H50N14O11 — CID 157097655

IUPACbis(5-acetyl-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,6,7,8-tetrahydropteridin-4-one);2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCC(=O)N1c2c(nc(N)[nH]c2=O)NCC1[C@@H](O)[C@H](C)O.CC(=O)N1c2c(nc(N)[nH]c2=O)NCC1[C@@H](O)[C@H](C)O.C[C@H](O)[C@H](O)C1CNc2nc(N)[nH]c(=O)c2C1
InChIInChI=1S/2C11H17N5O4.C10H16N4O3/c2*1-4(17)8(19)6-3-13-9-7(16(6)5(2)18)10(20)15-11(12)14-9;1-4(15)7(16)5-2-6-8(12-3-5)13-10(11)14-9(6)17/h2*4,6,8,17,19H,3H2,1-2H3,(H4,12,13,14,15,20);4-5,7,15-16H,2-3H2,1H3,(H4,11,12,13,14,17)/t2*4-,6?,8-;4-,5?,7-/m000/s1
InChIKeyAFJXBHGNPVTMMK-QEWKHIENSA-N
MW806.84 g/mol
LogP-4.84
Rot. Bonds6

About bis(5-acetyl-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,6,7,8-tetrahydropteridin-4-one);2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one

bis(5-acetyl-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,6,7,8-tetrahydropteridin-4-one);2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 157097655) has the molecular formula C32H50N14O11 and a molecular weight of 806.84 g/mol. Its IUPAC name is bis(5-acetyl-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,6,7,8-tetrahydropteridin-4-one);2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Namebis(5-acetyl-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,6,7,8-tetrahydropteridin-4-one);2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID157097655
Molecular FormulaC32H50N14O11
Molecular Weight806.84 g/mol
Exact Mass806.38
IUPAC Namebis(5-acetyl-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,6,7,8-tetrahydropteridin-4-one);2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCC(=O)N1c2c(nc(N)[nH]c2=O)NCC1[C@@H](O)[C@H](C)O.CC(=O)N1c2c(nc(N)[nH]c2=O)NCC1[C@@H](O)[C@H](C)O.C[C@H](O)[C@H](O)C1CNc2nc(N)[nH]c(=O)c2C1
InChIInChI=1S/2C11H17N5O4.C10H16N4O3/c2*1-4(17)8(19)6-3-13-9-7(16(6)5(2)18)10(20)15-11(12)14-9;1-4(15)7(16)5-2-6-8(12-3-5)13-10(11)14-9(6)17/h2*4,6,8,17,19H,3H2,1-2H3,(H4,12,13,14,15,20);4-5,7,15-16H,2-3H2,1H3,(H4,11,12,13,14,17)/t2*4-,6?,8-;4-,5?,7-/m000/s1
InChIKeyAFJXBHGNPVTMMK-QEWKHIENSA-N
XLogP-4.84
TPSA413.40 Ų
H-Bond Donors15
H-Bond Acceptors20
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.84
LogP ≤ 5-4.84
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1020

Analyze bis(5-acetyl-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,6,7,8-tetrahydropteridin-4-one);2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(6R)-2-amino-5-[(2S)-2-amino-3-methylbutanoyl]-6-[(1R,2S)-1,2-dihydroxypropyl]-3,6,7,8-tetrahydropteridin-4-one
CID 135914671
(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5-[(2S)-pyrrolidine-2-carbonyl]-3,6,7,8-tetrahydropteridin-4-one
CID 135914681
2-amino-5-(2-amino-3-methylbutanoyl)-6-(1-hydroxypropyl)-3,6,7,8-tetrahydropteridin-4-one
CID 143832263
2-amino-6-methyl-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135452518
N-[4-(5-acetyl-2-amino-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)phenyl]acetamide
CID 136711734
(2S,5R)-5-amino-8-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-hydroxypropan-2-yl]oxy-2-methyl-4,8-dioxooctanoic acid
CID 135977422
2-amino-6-(aminomethyl)-5-methyl-3,6,7,8-tetrahydropteridin-4-one
CID 163124560
(6R)-2-amino-6-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one;(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one;tert-butyl-chloro-dimethylsilane;(6R)-5,8-diacetyl-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-6,7-dihydro-3H-pteridin-4-one
CID 157434976
[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-[(2S)-2,6-diaminohexanoyl]oxypropan-2-yl] (2S)-2-aminoheptanoate
CID 135977428
(6R)-2-amino-6-[2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 167287833
2-methylpropyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate
CID 135444644
(6aS)-3-amino-5,6,6a,7,8,9-hexahydro-2H-imidazo[1,5-f]pteridin-1-one
CID 135566759

Frequently Asked Questions

What is the IUPAC name of bis(5-acetyl-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,6,7,8-tetrahydropteridin-4-one);2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of bis(5-acetyl-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,6,7,8-tetrahydropteridin-4-one);2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one (CID 157097655) is bis(5-acetyl-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,6,7,8-tetrahydropteridin-4-one);2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for bis(5-acetyl-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,6,7,8-tetrahydropteridin-4-one);2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for bis(5-acetyl-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,6,7,8-tetrahydropteridin-4-one);2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one is CC(=O)N1c2c(nc(N)[nH]c2=O)NCC1[C@@H](O)[C@H](C)O.CC(=O)N1c2c(nc(N)[nH]c2=O)NCC1[C@@H](O)[C@H](C)O.C[C@H](O)[C@H](O)C1CNc2nc(N)[nH]c(=O)c2C1.
What is the InChIKey of bis(5-acetyl-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,6,7,8-tetrahydropteridin-4-one);2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is AFJXBHGNPVTMMK-QEWKHIENSA-N. The full InChI is InChI=1S/2C11H17N5O4.C10H16N4O3/c2*1-4(17)8(19)6-3-13-9-7(16(6)5(2)18)10(20)15-11(12)14-9;1-4(15)7(16)5-2-6-8(12-3-5)13-10(11)14-9(6)17/h2*4,6,8,17,19H,3H2,1-2H3,(H4,12,13,14,15,20);4-5,7,15-16H,2-3H2,1H3,(H4,11,12,13,14,17)/t2*4-,6?,8-;4-,5?,7-/m000/s1.
What are the key properties of bis(5-acetyl-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,6,7,8-tetrahydropteridin-4-one);2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one?
bis(5-acetyl-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,6,7,8-tetrahydropteridin-4-one);2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 806.84 g/mol, XLogP of -4.84, 6 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-acetyl-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,6,7,8-tetrahydropteridin-4-one);2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 157097655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).