1-[(2R,4R)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-3-oxooxolan-2-yl]-1,2,4-triazole-3-carboxamide

C17H18ClN4O8P — CID 146511253

IUPAC1-[(2R,4R)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-3-oxooxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@@H]2OC(COP3(=O)OCC[C@@H](c4cccc(Cl)c4)O3)[C@@H](O)C2=O)n1
InChIInChI=1S/C17H18ClN4O8P/c18-10-3-1-2-9(6-10)11-4-5-27-31(26,30-11)28-7-12-13(23)14(24)17(29-12)22-8-20-16(21-22)15(19)25/h1-3,6,8,11-13,17,23H,4-5,7H2,(H2,19,25)/t11-,12?,13+,17+,31?/m0/s1
InChIKeyOZSIOSZYQXQJLD-MPKMAFFWSA-N
MW472.78 g/mol
LogP1.16
Rot. Bonds6

About 1-[(2R,4R)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-3-oxooxolan-2-yl]-1,2,4-triazole-3-carboxamide

1-[(2R,4R)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-3-oxooxolan-2-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 146511253) has the molecular formula C17H18ClN4O8P and a molecular weight of 472.78 g/mol. Its IUPAC name is 1-[(2R,4R)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-3-oxooxolan-2-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2R,4R)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-3-oxooxolan-2-yl]-1,2,4-triazole-3-carboxamide
PubChem CID146511253
Molecular FormulaC17H18ClN4O8P
Molecular Weight472.78 g/mol
Exact Mass472.06
IUPAC Name1-[(2R,4R)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-3-oxooxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@@H]2OC(COP3(=O)OCC[C@@H](c4cccc(Cl)c4)O3)[C@@H](O)C2=O)n1
InChIInChI=1S/C17H18ClN4O8P/c18-10-3-1-2-9(6-10)11-4-5-27-31(26,30-11)28-7-12-13(23)14(24)17(29-12)22-8-20-16(21-22)15(19)25/h1-3,6,8,11-13,17,23H,4-5,7H2,(H2,19,25)/t11-,12?,13+,17+,31?/m0/s1
InChIKeyOZSIOSZYQXQJLD-MPKMAFFWSA-N
XLogP1.16
TPSA165.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.78
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[(2R,4R)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-3-oxooxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(2R,4R)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-3-oxooxolan-2-yl]-1,2,4-triazole-3-carboxamide (CID 146511253) is 1-[(2R,4R)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-3-oxooxolan-2-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(2R,4R)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-3-oxooxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(2R,4R)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-3-oxooxolan-2-yl]-1,2,4-triazole-3-carboxamide is NC(=O)c1ncn([C@@H]2OC(COP3(=O)OCC[C@@H](c4cccc(Cl)c4)O3)[C@@H](O)C2=O)n1.
What is the InChIKey of 1-[(2R,4R)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-3-oxooxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is OZSIOSZYQXQJLD-MPKMAFFWSA-N. The full InChI is InChI=1S/C17H18ClN4O8P/c18-10-3-1-2-9(6-10)11-4-5-27-31(26,30-11)28-7-12-13(23)14(24)17(29-12)22-8-20-16(21-22)15(19)25/h1-3,6,8,11-13,17,23H,4-5,7H2,(H2,19,25)/t11-,12?,13+,17+,31?/m0/s1.
What are the key properties of 1-[(2R,4R)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-3-oxooxolan-2-yl]-1,2,4-triazole-3-carboxamide?
1-[(2R,4R)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-3-oxooxolan-2-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 472.78 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-3-oxooxolan-2-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146511253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).