[(2R,3S,4R)-5-[(5-carbamoyl-1H-imidazol-2-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C9H15N4O8P — CID 175998702

IUPAC[(2R,3S,4R)-5-[(5-carbamoyl-1H-imidazol-2-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC(=O)c1cnc(NC2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)[nH]1
InChIInChI=1S/C9H15N4O8P/c10-7(16)3-1-11-9(12-3)13-8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,14-15H,2H2,(H2,10,16)(H2,11,12,13)(H2,17,18,19)/t4-,5-,6-,8?/m1/s1
InChIKeyPPIZLHBQNATVBH-CDRSNLLMSA-N
MW338.21 g/mol
LogP-2.52
Rot. Bonds6

About [(2R,3S,4R)-5-[(5-carbamoyl-1H-imidazol-2-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R)-5-[(5-carbamoyl-1H-imidazol-2-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 175998702) has the molecular formula C9H15N4O8P and a molecular weight of 338.21 g/mol. Its IUPAC name is [(2R,3S,4R)-5-[(5-carbamoyl-1H-imidazol-2-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-[(5-carbamoyl-1H-imidazol-2-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID175998702
Molecular FormulaC9H15N4O8P
Molecular Weight338.21 g/mol
Exact Mass338.06
IUPAC Name[(2R,3S,4R)-5-[(5-carbamoyl-1H-imidazol-2-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC(=O)c1cnc(NC2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)[nH]1
InChIInChI=1S/C9H15N4O8P/c10-7(16)3-1-11-9(12-3)13-8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,14-15H,2H2,(H2,10,16)(H2,11,12,13)(H2,17,18,19)/t4-,5-,6-,8?/m1/s1
InChIKeyPPIZLHBQNATVBH-CDRSNLLMSA-N
XLogP-2.52
TPSA200.25 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.21
LogP ≤ 5-2.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 154068815
2-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]benzoic acid
CID 6451840
[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
4-amino-1H-imidazole-5-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90027684
[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90161209
[(3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167077165
[(2R,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 91746440
[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46876838
[(2R,3R,4S,5S)-5-[(2-formamidoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 163067864
[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] 4-amino-1H-imidazole-5-carboxylate
CID 90710018
[(2R,3S,4R,5R)-5-(5-aminoimidazol-1-yl)-3,4-dihydroxy(413C)oxolan-2-yl]methyl dihydrogen phosphate
CID 11335428
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-[(5-carbamoyl-1H-imidazol-2-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R)-5-[(5-carbamoyl-1H-imidazol-2-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 175998702) is [(2R,3S,4R)-5-[(5-carbamoyl-1H-imidazol-2-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R)-5-[(5-carbamoyl-1H-imidazol-2-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R)-5-[(5-carbamoyl-1H-imidazol-2-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is NC(=O)c1cnc(NC2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)[nH]1.
What is the InChIKey of [(2R,3S,4R)-5-[(5-carbamoyl-1H-imidazol-2-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is PPIZLHBQNATVBH-CDRSNLLMSA-N. The full InChI is InChI=1S/C9H15N4O8P/c10-7(16)3-1-11-9(12-3)13-8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,14-15H,2H2,(H2,10,16)(H2,11,12,13)(H2,17,18,19)/t4-,5-,6-,8?/m1/s1.
What are the key properties of [(2R,3S,4R)-5-[(5-carbamoyl-1H-imidazol-2-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R)-5-[(5-carbamoyl-1H-imidazol-2-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 338.21 g/mol, XLogP of -2.52, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-[(5-carbamoyl-1H-imidazol-2-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 175998702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).