[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-ethenylphosphinic acid

C10H15N4O6P — CID 146511237

IUPAC[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-ethenylphosphinic acid
SMILESC=CP(=O)(O)OC[C@@H]1C[C@@H](O)[C@H](n2cnc(C(N)=O)n2)O1
InChIInChI=1S/C10H15N4O6P/c1-2-21(17,18)19-4-6-3-7(15)10(20-6)14-5-12-9(13-14)8(11)16/h2,5-7,10,15H,1,3-4H2,(H2,11,16)(H,17,18)/t6-,7+,10+/m0/s1
InChIKeyFBQGHMCFIHQCKB-NYNCVSEMSA-N
MW318.23 g/mol
LogP-0.63
Rot. Bonds6

About [(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-ethenylphosphinic acid

[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-ethenylphosphinic acid (PubChem CID 146511237) has the molecular formula C10H15N4O6P and a molecular weight of 318.23 g/mol. Its IUPAC name is [(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-ethenylphosphinic acid.

Molecular Properties

Compound Name[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-ethenylphosphinic acid
PubChem CID146511237
Molecular FormulaC10H15N4O6P
Molecular Weight318.23 g/mol
Exact Mass318.07
IUPAC Name[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-ethenylphosphinic acid
SMILESC=CP(=O)(O)OC[C@@H]1C[C@@H](O)[C@H](n2cnc(C(N)=O)n2)O1
InChIInChI=1S/C10H15N4O6P/c1-2-21(17,18)19-4-6-3-7(15)10(20-6)14-5-12-9(13-14)8(11)16/h2,5-7,10,15H,1,3-4H2,(H2,11,16)(H,17,18)/t6-,7+,10+/m0/s1
InChIKeyFBQGHMCFIHQCKB-NYNCVSEMSA-N
XLogP-0.63
TPSA149.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-oxo-sulfanylphosphanium
CID 146511899
1-[(2R,3R,5S)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3-hydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 146511071
[(2R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid
CID 25007157
dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 57369811
[(2R,3S,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 134940370
1-(3-hydroxy-5-methyloxolan-2-yl)-1,2,4-triazole-3-carboxamide
CID 142117333
[[(2R,4S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159608529
[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate
CID 162481972
[(2S,3R,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 98261455
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70989848
ethane;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 158456764
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methane
CID 161460881

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-ethenylphosphinic acid?
The IUPAC name of [(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-ethenylphosphinic acid (CID 146511237) is [(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-ethenylphosphinic acid.
What is the SMILES notation for [(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-ethenylphosphinic acid?
The canonical SMILES for [(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-ethenylphosphinic acid is C=CP(=O)(O)OC[C@@H]1C[C@@H](O)[C@H](n2cnc(C(N)=O)n2)O1.
What is the InChIKey of [(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-ethenylphosphinic acid?
The InChIKey is FBQGHMCFIHQCKB-NYNCVSEMSA-N. The full InChI is InChI=1S/C10H15N4O6P/c1-2-21(17,18)19-4-6-3-7(15)10(20-6)14-5-12-9(13-14)8(11)16/h2,5-7,10,15H,1,3-4H2,(H2,11,16)(H,17,18)/t6-,7+,10+/m0/s1.
What are the key properties of [(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-ethenylphosphinic acid?
[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-ethenylphosphinic acid has a molecular weight of 318.23 g/mol, XLogP of -0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-ethenylphosphinic acid is sourced from PubChem (CID 146511237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).