N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

C23H24FN6O5PS — CID 135188866

About N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 135188866) has the molecular formula C23H24FN6O5PS and a molecular weight of 546.52 g/mol. Its IUPAC name is N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 135188866
• Molecular Formula: C23H24FN6O5PS
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.13
• IUPAC Name: N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
• SMILES: C=CCOP(=S)(OCCC#N)[C@@H]1C(CO)OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]1F
• InChI: InChI=1S/C23H24FN6O5PS/c1-2-10-33-36(37,34-11-6-9-25)19-16(12-31)35-23(17(19)24)30-14-28-18-20(26-13-27-21(18)30)29-22(32)15-7-4-3-5-8-15/h2-5,7-8,13-14,16-17,19,23,31H,1,6,10-12H2,(H,26,27,29,32)/t16?,17-,19-,23?,36?/m1/s1
• InChIKey: LRYRCHLQLRPEDI-BXEWITLKSA-N
• XLogP: 3.12
• TPSA: 144.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 135188866) is N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is C=CCOP(=S)(OCCC#N)[C@@H]1C(CO)OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]1F.

What is the InChIKey of N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is LRYRCHLQLRPEDI-BXEWITLKSA-N. The full InChI is InChI=1S/C23H24FN6O5PS/c1-2-10-33-36(37,34-11-6-9-25)19-16(12-31)35-23(17(19)24)30-14-28-18-20(26-13-27-21(18)30)29-22(32)15-7-4-3-5-8-15/h2-5,7-8,13-14,16-17,19,23,31H,1,6,10-12H2,(H,26,27,29,32)/t16?,17-,19-,23?,36?/m1/s1.

What are the key properties of N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 546.52 g/mol, XLogP of 3.12, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 135188866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).