[3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamic acid

C9H14N3O9P — CID 25201011

IUPAC[3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamic acid
SMILESO=C(O)Nc1cncn1C1OC(COP(=O)(O)O)C(O)C1O
InChIInChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)
InChIKeyJHLXDWGVSYMXPL-UHFFFAOYSA-N
MW339.20 g/mol
LogP-1.30
Rot. Bonds5

About [3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamic acid

[3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamic acid (PubChem CID 25201011) has the molecular formula C9H14N3O9P and a molecular weight of 339.20 g/mol. Its IUPAC name is [3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamic acid.

Molecular Properties

Compound Name[3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamic acid
PubChem CID25201011
Molecular FormulaC9H14N3O9P
Molecular Weight339.20 g/mol
Exact Mass339.05
IUPAC Name[3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamic acid
SMILESO=C(O)Nc1cncn1C1OC(COP(=O)(O)O)C(O)C1O
InChIInChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)
InChIKeyJHLXDWGVSYMXPL-UHFFFAOYSA-N
XLogP-1.30
TPSA183.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.20
LogP ≤ 5-1.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-Aminoimidazole ribonucleotide
CID 161500
5-Aminoimidazole Ribonucleoside
CID 448820
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium
CID 45266696
5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole
CID 23657851
5-carboxylatoamino-1-(5-O-phosphonato-D-ribosyl)imidazole(3-)
CID 25202011
5-amino-1-(5-phosphonato-beta-D-ribosyl)imidazol-3-ium
CID 44229244
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-nitroimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 44564378
{[5-(5-amino-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
CID 153
5-Amino-1-(5-phospho-D-ribosyl)imidazole
CID 16048619
(2R,3R,4R,5S)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46937012
N-[1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-imidazol-4-yl]-formamide
CID 11356937
Uridine 5'-(phosphoimidazolate)
CID 124325

Frequently Asked Questions

What is the IUPAC name of [3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamic acid?
The IUPAC name of [3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamic acid (CID 25201011) is [3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamic acid.
What is the SMILES notation for [3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamic acid?
The canonical SMILES for [3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamic acid is O=C(O)Nc1cncn1C1OC(COP(=O)(O)O)C(O)C1O.
What is the InChIKey of [3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamic acid?
The InChIKey is JHLXDWGVSYMXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19).
What are the key properties of [3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamic acid?
[3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamic acid has a molecular weight of 339.20 g/mol, XLogP of -1.30, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamic acid is sourced from PubChem (CID 25201011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).