4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid

C13H19N4O11P — CID 163026471

IUPAC4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid
SMILESNc1c(C(=O)NC(=O)CCC(=O)O)ncn1[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H19N4O11P/c14-11-8(12(23)16-6(18)1-2-7(19)20)15-4-17(11)13-10(22)9(21)5(28-13)3-27-29(24,25)26/h4-5,9-10,13,21-22H,1-3,14H2,(H,19,20)(H,16,18,23)(H2,24,25,26)/t5-,9-,10+,13+/m0/s1
InChIKeyRWVTVGQLTDIUSF-HXFUSZJKSA-N
MW438.29 g/mol
LogP-2.68
Rot. Bonds8

About 4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid

4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 163026471) has the molecular formula C13H19N4O11P and a molecular weight of 438.29 g/mol. Its IUPAC name is 4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid
PubChem CID163026471
Molecular FormulaC13H19N4O11P
Molecular Weight438.29 g/mol
Exact Mass438.08
IUPAC Name4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid
SMILESNc1c(C(=O)NC(=O)CCC(=O)O)ncn1[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H19N4O11P/c14-11-8(12(23)16-6(18)1-2-7(19)20)15-4-17(11)13-10(22)9(21)5(28-13)3-27-29(24,25)26/h4-5,9-10,13,21-22H,1-3,14H2,(H,19,20)(H,16,18,23)(H2,24,25,26)/t5-,9-,10+,13+/m0/s1
InChIKeyRWVTVGQLTDIUSF-HXFUSZJKSA-N
XLogP-2.68
TPSA243.76 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500438.29
LogP ≤ 5-2.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

ethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate
CID 23271569
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazole-4-carboxylate
CID 24916886
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21122981
ethyl 5-amino-1-[(2R,3R,4S,5R)-5-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxylate
CID 23272611
[(2R,3S,4R,5R)-5-[5-amino-4-[2-[(4-nitrophenyl)methylamino]acetyl]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 163755066
[5-carbamoyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-methylideneazanium
CID 87178941
6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid
CID 135922976
CID 131877550
CID 131877550
[(2R,3S,4R,5R)-5-(5-aminoimidazol-1-yl)-3,4-dihydroxy(413C)oxolan-2-yl]methyl dihydrogen phosphate
CID 11335428
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[(2R,3S,4S,5S)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 42066898
[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90161209

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid (CID 163026471) is 4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid is Nc1c(C(=O)NC(=O)CCC(=O)O)ncn1[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O.
What is the InChIKey of 4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is RWVTVGQLTDIUSF-HXFUSZJKSA-N. The full InChI is InChI=1S/C13H19N4O11P/c14-11-8(12(23)16-6(18)1-2-7(19)20)15-4-17(11)13-10(22)9(21)5(28-13)3-27-29(24,25)26/h4-5,9-10,13,21-22H,1-3,14H2,(H,19,20)(H,16,18,23)(H2,24,25,26)/t5-,9-,10+,13+/m0/s1.
What are the key properties of 4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid?
4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 438.29 g/mol, XLogP of -2.68, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 163026471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).