1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide

C13H21N4O7P — CID 166843169

IUPAC1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESCCOP(=O)(/C=C/C1OC(n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O)OCC
InChIInChI=1S/C13H21N4O7P/c1-3-22-25(21,23-4-2)6-5-8-9(18)10(19)13(24-8)17-7-15-12(16-17)11(14)20/h5-10,13,18-19H,3-4H2,1-2H3,(H2,14,20)/b6-5+/t8?,9-,10-,13?/m1/s1
InChIKeyZJDNHFARGMHBRJ-PBKATJBBSA-N
MW376.31 g/mol
LogP-0.22
Rot. Bonds8

About 1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide

1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 166843169) has the molecular formula C13H21N4O7P and a molecular weight of 376.31 g/mol. Its IUPAC name is 1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
PubChem CID166843169
Molecular FormulaC13H21N4O7P
Molecular Weight376.31 g/mol
Exact Mass376.11
IUPAC Name1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESCCOP(=O)(/C=C/C1OC(n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O)OCC
InChIInChI=1S/C13H21N4O7P/c1-3-22-25(21,23-4-2)6-5-8-9(18)10(19)13(24-8)17-7-15-12(16-17)11(14)20/h5-10,13,18-19H,3-4H2,1-2H3,(H2,14,20)/b6-5+/t8?,9-,10-,13?/m1/s1
InChIKeyZJDNHFARGMHBRJ-PBKATJBBSA-N
XLogP-0.22
TPSA159.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate
CID 162481972
[(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
1-[(2R,3R,4S)-5-(diethoxyphosphorylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 166843181
1-[(3R,4S)-5-[(E)-2-di(propan-2-yloxy)phosphorylprop-1-enyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 166843134
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
ethane;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 158456764
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-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70989848
copper;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 174517530
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methane
CID 161460881
1-[(3R,4S,5R)-3,4-dihydroxy-5-(methanesulfonamidomethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 162481932

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide (CID 166843169) is 1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide is CCOP(=O)(/C=C/C1OC(n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O)OCC.
What is the InChIKey of 1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is ZJDNHFARGMHBRJ-PBKATJBBSA-N. The full InChI is InChI=1S/C13H21N4O7P/c1-3-22-25(21,23-4-2)6-5-8-9(18)10(19)13(24-8)17-7-15-12(16-17)11(14)20/h5-10,13,18-19H,3-4H2,1-2H3,(H2,14,20)/b6-5+/t8?,9-,10-,13?/m1/s1.
What are the key properties of 1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 376.31 g/mol, XLogP of -0.22, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166843169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).