N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide

C32H41F3N9O8P — CID 118653414

About N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 118653414) has the molecular formula C32H41F3N9O8P and a molecular weight of 767.70 g/mol. Its IUPAC name is N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 118653414
• Molecular Formula: C32H41F3N9O8P
• Molecular Weight: 767.70 g/mol
• Exact Mass: 767.28
• IUPAC Name: N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide
• SMILES: CC(C)N(C(C)C)P(OCCC#N)OC1[C@@H](CO)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H]1OCC(=O)NCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C32H41F3N9O8P/c1-19(2)44(20(3)4)53(50-14-8-11-36)52-25-22(15-45)51-30(26(25)49-16-23(46)37-12-13-38-31(48)32(33,34)35)43-18-41-24-27(39-17-40-28(24)43)42-29(47)21-9-6-5-7-10-21/h5-7,9-10,17-20,22,25-26,30,45H,8,12-16H2,1-4H3,(H,37,46)(H,38,48)(H,39,40,42,47)/t22-,25?,26+,30-,53?/m1/s1
• InChIKey: MUCQNNZYWNYZHU-CMKCJRMVSA-N
• XLogP: 2.81
• TPSA: 215.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.70
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide (CID 118653414) is N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide is CC(C)N(C(C)C)P(OCCC#N)OC1[C@@H](CO)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H]1OCC(=O)NCCNC(=O)C(F)(F)F.

What is the InChIKey of N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is MUCQNNZYWNYZHU-CMKCJRMVSA-N. The full InChI is InChI=1S/C32H41F3N9O8P/c1-19(2)44(20(3)4)53(50-14-8-11-36)52-25-22(15-45)51-30(26(25)49-16-23(46)37-12-13-38-31(48)32(33,34)35)43-18-41-24-27(39-17-40-28(24)43)42-29(47)21-9-6-5-7-10-21/h5-7,9-10,17-20,22,25-26,30,45H,8,12-16H2,1-4H3,(H,37,46)(H,38,48)(H,39,40,42,47)/t22-,25?,26+,30-,53?/m1/s1.

What are the key properties of N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 767.70 g/mol, XLogP of 2.81, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 118653414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).