[(E)-2-[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-(2-hydroxyphenoxy)phosphinic acid

C15H17N4O8P — CID 162481964

IUPAC[(E)-2-[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-(2-hydroxyphenoxy)phosphinic acid
SMILESNC(=O)c1ncn(C2O[C@H](/C=C/P(=O)(O)Oc3ccccc3O)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C15H17N4O8P/c16-13(23)14-17-7-19(18-14)15-12(22)11(21)10(26-15)5-6-28(24,25)27-9-4-2-1-3-8(9)20/h1-7,10-12,15,20-22H,(H2,16,23)(H,24,25)/b6-5+/t10-,11-,12-,15?/m1/s1
InChIKeyACLVMXXFZZYFKU-YWPPBJFASA-N
MW412.30 g/mol
LogP-0.52
Rot. Bonds6

About [(E)-2-[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-(2-hydroxyphenoxy)phosphinic acid

[(E)-2-[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-(2-hydroxyphenoxy)phosphinic acid (PubChem CID 162481964) has the molecular formula C15H17N4O8P and a molecular weight of 412.30 g/mol. Its IUPAC name is [(E)-2-[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-(2-hydroxyphenoxy)phosphinic acid.

Molecular Properties

Compound Name[(E)-2-[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-(2-hydroxyphenoxy)phosphinic acid
PubChem CID162481964
Molecular FormulaC15H17N4O8P
Molecular Weight412.30 g/mol
Exact Mass412.08
IUPAC Name[(E)-2-[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-(2-hydroxyphenoxy)phosphinic acid
SMILESNC(=O)c1ncn(C2O[C@H](/C=C/P(=O)(O)Oc3ccccc3O)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C15H17N4O8P/c16-13(23)14-17-7-19(18-14)15-12(22)11(21)10(26-15)5-6-28(24,25)27-9-4-2-1-3-8(9)20/h1-7,10-12,15,20-22H,(H2,16,23)(H,24,25)/b6-5+/t10-,11-,12-,15?/m1/s1
InChIKeyACLVMXXFZZYFKU-YWPPBJFASA-N
XLogP-0.52
TPSA190.25 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 5-0.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 166843169
1-[(3R,4S,5R)-5-[(E)-2-di(propan-2-yloxy)phosphorylprop-1-enyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 162481943
1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 162481982
ethane;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 158456764
[(2R,3S,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 134940370
[[(2R,4S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159608529
dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 57369811
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methane
CID 161460881
copper;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 174517530
[(2R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid
CID 25007157
benzyl [(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate
CID 59892669
[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate
CID 11603260

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-(2-hydroxyphenoxy)phosphinic acid?
The IUPAC name of [(E)-2-[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-(2-hydroxyphenoxy)phosphinic acid (CID 162481964) is [(E)-2-[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-(2-hydroxyphenoxy)phosphinic acid.
What is the SMILES notation for [(E)-2-[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-(2-hydroxyphenoxy)phosphinic acid?
The canonical SMILES for [(E)-2-[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-(2-hydroxyphenoxy)phosphinic acid is NC(=O)c1ncn(C2O[C@H](/C=C/P(=O)(O)Oc3ccccc3O)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of [(E)-2-[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-(2-hydroxyphenoxy)phosphinic acid?
The InChIKey is ACLVMXXFZZYFKU-YWPPBJFASA-N. The full InChI is InChI=1S/C15H17N4O8P/c16-13(23)14-17-7-19(18-14)15-12(22)11(21)10(26-15)5-6-28(24,25)27-9-4-2-1-3-8(9)20/h1-7,10-12,15,20-22H,(H2,16,23)(H,24,25)/b6-5+/t10-,11-,12-,15?/m1/s1.
What are the key properties of [(E)-2-[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-(2-hydroxyphenoxy)phosphinic acid?
[(E)-2-[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-(2-hydroxyphenoxy)phosphinic acid has a molecular weight of 412.30 g/mol, XLogP of -0.52, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-(2-hydroxyphenoxy)phosphinic acid is sourced from PubChem (CID 162481964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).