1-[(3R,4S)-5-[(E)-2-di(propan-2-yloxy)phosphorylprop-1-enyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide

C16H27N4O7P — CID 166843134

IUPAC1-[(3R,4S)-5-[(E)-2-di(propan-2-yloxy)phosphorylprop-1-enyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESC/C(=C\C1OC(n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C16H27N4O7P/c1-8(2)26-28(24,27-9(3)4)10(5)6-11-12(21)13(22)16(25-11)20-7-18-15(19-20)14(17)23/h6-9,11-13,16,21-22H,1-5H3,(H2,17,23)/b10-6+/t11?,12-,13-,16?/m1/s1
InChIKeyOMGSCZRNUQAUEU-AKVFTNDBSA-N
MW418.39 g/mol
LogP0.94
Rot. Bonds8

About 1-[(3R,4S)-5-[(E)-2-di(propan-2-yloxy)phosphorylprop-1-enyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide

1-[(3R,4S)-5-[(E)-2-di(propan-2-yloxy)phosphorylprop-1-enyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 166843134) has the molecular formula C16H27N4O7P and a molecular weight of 418.39 g/mol. Its IUPAC name is 1-[(3R,4S)-5-[(E)-2-di(propan-2-yloxy)phosphorylprop-1-enyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-5-[(E)-2-di(propan-2-yloxy)phosphorylprop-1-enyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
PubChem CID166843134
Molecular FormulaC16H27N4O7P
Molecular Weight418.39 g/mol
Exact Mass418.16
IUPAC Name1-[(3R,4S)-5-[(E)-2-di(propan-2-yloxy)phosphorylprop-1-enyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESC/C(=C\C1OC(n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C16H27N4O7P/c1-8(2)26-28(24,27-9(3)4)10(5)6-11-12(21)13(22)16(25-11)20-7-18-15(19-20)14(17)23/h6-9,11-13,16,21-22H,1-5H3,(H2,17,23)/b10-6+/t11?,12-,13-,16?/m1/s1
InChIKeyOMGSCZRNUQAUEU-AKVFTNDBSA-N
XLogP0.94
TPSA159.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-5-[(E)-2-di(propan-2-yloxy)phosphorylprop-1-enyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 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) is 1-[(3R,4S)-5-[(E)-2-di(propan-2-yloxy)phosphorylprop-1-enyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-5-[(E)-2-di(propan-2-yloxy)phosphorylprop-1-enyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(3R,4S)-5-[(E)-2-di(propan-2-yloxy)phosphorylprop-1-enyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide is C/C(=C\C1OC(n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of 1-[(3R,4S)-5-[(E)-2-di(propan-2-yloxy)phosphorylprop-1-enyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is OMGSCZRNUQAUEU-AKVFTNDBSA-N. The full InChI is InChI=1S/C16H27N4O7P/c1-8(2)26-28(24,27-9(3)4)10(5)6-11-12(21)13(22)16(25-11)20-7-18-15(19-20)14(17)23/h6-9,11-13,16,21-22H,1-5H3,(H2,17,23)/b10-6+/t11?,12-,13-,16?/m1/s1.
What are the key properties of 1-[(3R,4S)-5-[(E)-2-di(propan-2-yloxy)phosphorylprop-1-enyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
1-[(3R,4S)-5-[(E)-2-di(propan-2-yloxy)phosphorylprop-1-enyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 418.39 g/mol, XLogP of 0.94, 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-di(propan-2-yloxy)phosphorylprop-1-enyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166843134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).