[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate

C12H21N4O8P — CID 162481972

IUPAC[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate
SMILESCCOP(=O)(OCC)OC[C@H]1OC(n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H21N4O8P/c1-3-21-25(20,22-4-2)23-5-7-8(17)9(18)12(24-7)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
InChIKeyMUQAGYJRQUJTRO-RNRLFLAJSA-N
MW380.29 g/mol
LogP-0.81
Rot. Bonds9

About [(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate

[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate (PubChem CID 162481972) has the molecular formula C12H21N4O8P and a molecular weight of 380.29 g/mol. Its IUPAC name is [(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate
PubChem CID162481972
Molecular FormulaC12H21N4O8P
Molecular Weight380.29 g/mol
Exact Mass380.11
IUPAC Name[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate
SMILESCCOP(=O)(OCC)OC[C@H]1OC(n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H21N4O8P/c1-3-21-25(20,22-4-2)23-5-7-8(17)9(18)12(24-7)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
InChIKeyMUQAGYJRQUJTRO-RNRLFLAJSA-N
XLogP-0.81
TPSA168.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.29
LogP ≤ 5-0.81
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

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-[(2R,3R,4S)-5-(diethoxyphosphorylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 166843181
[[(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
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
diethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate
CID 59492128
[(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 [(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate?
The IUPAC name of [(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate (CID 162481972) is [(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate.
What is the SMILES notation for [(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate?
The canonical SMILES for [(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate is CCOP(=O)(OCC)OC[C@H]1OC(n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate?
The InChIKey is MUQAGYJRQUJTRO-RNRLFLAJSA-N. The full InChI is InChI=1S/C12H21N4O8P/c1-3-21-25(20,22-4-2)23-5-7-8(17)9(18)12(24-7)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 [(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate?
[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate has a molecular weight of 380.29 g/mol, XLogP of -0.81, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate is sourced from PubChem (CID 162481972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).