N-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamate

C9H11N3O9P-3 — CID 25202011

IUPACN-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamate
SMILESO=C([O-])Nc1cncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
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)/p-3/t4-,6-,7-,8-/m1/s1
InChIKeyJHLXDWGVSYMXPL-XVFCMESISA-K
MW336.17 g/mol
LogP-3.90
Rot. Bonds5

About N-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamate

N-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamate (PubChem CID 25202011) has the molecular formula C9H11N3O9P-3 and a molecular weight of 336.17 g/mol. Its IUPAC name is N-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamate.

Molecular Properties

Compound NameN-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamate
PubChem CID25202011
Molecular FormulaC9H11N3O9P-3
Molecular Weight336.17 g/mol
Exact Mass336.02
IUPAC NameN-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamate
SMILESO=C([O-])Nc1cncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
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)/p-3/t4-,6-,7-,8-/m1/s1
InChIKeyJHLXDWGVSYMXPL-XVFCMESISA-K
XLogP-3.90
TPSA192.09 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.17
LogP ≤ 5-3.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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
N5-carboxyaminoimidazole ribonucleotide
CID 25201011
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium
CID 45266696
5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole
CID 23657851
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 N-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamate?
The IUPAC name of N-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamate (CID 25202011) is N-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamate.
What is the SMILES notation for N-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamate?
The canonical SMILES for N-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamate is O=C([O-])Nc1cncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.
What is the InChIKey of N-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamate?
The InChIKey is JHLXDWGVSYMXPL-XVFCMESISA-K. 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)/p-3/t4-,6-,7-,8-/m1/s1.
What are the key properties of N-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamate?
N-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamate has a molecular weight of 336.17 g/mol, XLogP of -3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamate is sourced from PubChem (CID 25202011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).