4-amino-1H-imidazole-5-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C9H17N4O9P — CID 90027684

IUPAC4-amino-1H-imidazole-5-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC(=O)c1[nH]cnc1N.O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C5H11O8P.C4H6N4O/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7;5-3-2(4(6)9)7-1-8-3/h2-8H,1H2,(H2,9,10,11);1H,5H2,(H2,6,9)(H,7,8)/t2-,3-,4-,5?;/m1./s1
InChIKeyXFVNDBRIVXLRTR-QHEAFLAXSA-N
MW356.23 g/mol
LogP-3.37
Rot. Bonds4

About 4-amino-1H-imidazole-5-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate

4-amino-1H-imidazole-5-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 90027684) has the molecular formula C9H17N4O9P and a molecular weight of 356.23 g/mol. Its IUPAC name is 4-amino-1H-imidazole-5-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name4-amino-1H-imidazole-5-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID90027684
Molecular FormulaC9H17N4O9P
Molecular Weight356.23 g/mol
Exact Mass356.07
IUPAC Name4-amino-1H-imidazole-5-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC(=O)c1[nH]cnc1N.O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C5H11O8P.C4H6N4O/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7;5-3-2(4(6)9)7-1-8-3/h2-8H,1H2,(H2,9,10,11);1H,5H2,(H2,6,9)(H,7,8)/t2-,3-,4-,5?;/m1./s1
InChIKeyXFVNDBRIVXLRTR-QHEAFLAXSA-N
XLogP-3.37
TPSA234.47 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.23
LogP ≤ 5-3.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] 4-amino-1H-imidazole-5-carboxylate
CID 90710018
[(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
CID 131865245
CID 131865245
barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 173352052
4-amino-1H-imidazole-5-carboxamide;molecular hydrogen
CID 161460316
[(2R,3S,4S,5R,6R)-4-amino-3,5,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 10912218
[(2R,3S,4R)-5-[(5-carbamoyl-1H-imidazol-2-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 175998702
[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-13C5)oxan-2-yl](113C)methyl dihydrogen phosphate;hydrate
CID 71317090
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl dihydrogen phosphate
CID 91858270

Frequently Asked Questions

What is the IUPAC name of 4-amino-1H-imidazole-5-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of 4-amino-1H-imidazole-5-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 90027684) is 4-amino-1H-imidazole-5-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for 4-amino-1H-imidazole-5-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for 4-amino-1H-imidazole-5-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate is NC(=O)c1[nH]cnc1N.O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O.
What is the InChIKey of 4-amino-1H-imidazole-5-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is XFVNDBRIVXLRTR-QHEAFLAXSA-N. The full InChI is InChI=1S/C5H11O8P.C4H6N4O/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7;5-3-2(4(6)9)7-1-8-3/h2-8H,1H2,(H2,9,10,11);1H,5H2,(H2,6,9)(H,7,8)/t2-,3-,4-,5?;/m1./s1.
What are the key properties of 4-amino-1H-imidazole-5-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
4-amino-1H-imidazole-5-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 356.23 g/mol, XLogP of -3.37, 4 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1H-imidazole-5-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 90027684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).