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

C12H21N4O7PS — CID 166843181

IUPAC1-[(2R,3R,4S)-5-(diethoxyphosphorylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESCCOP(=O)(OCC)SCC1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H21N4O7PS/c1-3-21-24(20,22-4-2)25-5-7-8(17)9(18)12(23-7)16-6-14-11(15-16)10(13)19/h6-9,12,17-18H,3-5H2,1-2H3,(H2,13,19)/t7?,8-,9-,12-/m1/s1
InChIKeyLFIQFQBOLBWZPY-ZRPURHHZSA-N
MW396.36 g/mol
LogP-0.09
Rot. Bonds9

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

1-[(2R,3R,4S)-5-(diethoxyphosphorylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 166843181) has the molecular formula C12H21N4O7PS and a molecular weight of 396.36 g/mol. Its IUPAC name is 1-[(2R,3R,4S)-5-(diethoxyphosphorylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2R,3R,4S)-5-(diethoxyphosphorylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
PubChem CID166843181
Molecular FormulaC12H21N4O7PS
Molecular Weight396.36 g/mol
Exact Mass396.09
IUPAC Name1-[(2R,3R,4S)-5-(diethoxyphosphorylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESCCOP(=O)(OCC)SCC1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H21N4O7PS/c1-3-21-24(20,22-4-2)25-5-7-8(17)9(18)12(23-7)16-6-14-11(15-16)10(13)19/h6-9,12,17-18H,3-5H2,1-2H3,(H2,13,19)/t7?,8-,9-,12-/m1/s1
InChIKeyLFIQFQBOLBWZPY-ZRPURHHZSA-N
XLogP-0.09
TPSA159.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.36
LogP ≤ 5-0.09
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

[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate
CID 162481972
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
1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 166843169
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
[[(2R,4S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159608529
[(2S,3R,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 98261455
ethane;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 158456764
1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 162481982

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S)-5-(diethoxyphosphorylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(2R,3R,4S)-5-(diethoxyphosphorylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide (CID 166843181) is 1-[(2R,3R,4S)-5-(diethoxyphosphorylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(2R,3R,4S)-5-(diethoxyphosphorylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(2R,3R,4S)-5-(diethoxyphosphorylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide is CCOP(=O)(OCC)SCC1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S)-5-(diethoxyphosphorylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is LFIQFQBOLBWZPY-ZRPURHHZSA-N. The full InChI is InChI=1S/C12H21N4O7PS/c1-3-21-24(20,22-4-2)25-5-7-8(17)9(18)12(23-7)16-6-14-11(15-16)10(13)19/h6-9,12,17-18H,3-5H2,1-2H3,(H2,13,19)/t7?,8-,9-,12-/m1/s1.
What are the key properties of 1-[(2R,3R,4S)-5-(diethoxyphosphorylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
1-[(2R,3R,4S)-5-(diethoxyphosphorylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 396.36 g/mol, XLogP of -0.09, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S)-5-(diethoxyphosphorylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166843181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).