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

C35H46F3N8O8P — CID 158673355

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

N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-oxo-2-[(5,5,5-trifluoro-4-oxopentyl)amino]ethoxy]-5-(3-tritiooxypropyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 158673355) has the molecular formula C35H46F3N8O8P and a molecular weight of 796.78 g/mol. Its IUPAC name is N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-oxo-2-[(5,5,5-trifluoro-4-oxopentyl)amino]ethoxy]-5-(3-tritiooxypropyl)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-3-[2-oxo-2-[(5,5,5-trifluoro-4-oxopentyl)amino]ethoxy]-5-(3-tritiooxypropyl)oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 158673355
• Molecular Formula: C35H46F3N8O8P
• Molecular Weight: 796.78 g/mol
• Exact Mass: 796.32
• IUPAC Name: N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-oxo-2-[(5,5,5-trifluoro-4-oxopentyl)amino]ethoxy]-5-(3-tritiooxypropyl)oxolan-2-yl]purin-6-yl]benzamide
• SMILES: [3H]OCCC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OCC(=O)NCCCC(=O)C(F)(F)F)C1OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C35H46F3N8O8P/c1-22(2)46(23(3)4)55(52-18-10-15-39)54-29-25(13-9-17-47)53-34(30(29)51-19-27(49)40-16-8-14-26(48)35(36,37)38)45-21-43-28-31(41-20-42-32(28)45)44-33(50)24-11-6-5-7-12-24/h5-7,11-12,20-23,25,29-30,34,47H,8-10,13-14,16-19H2,1-4H3,(H,40,49)(H,41,42,44,50)/t25-,29?,30+,34-,55?/m1/s1/i47T
• InChIKey: PFOLTBVPKQYFOU-FWUMEFPXSA-N
• XLogP: 4.82
• TPSA: 203.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.78
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
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-3-[2-oxo-2-[(5,5,5-trifluoro-4-oxopentyl)amino]ethoxy]-5-(3-tritiooxypropyl)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-3-[2-oxo-2-[(5,5,5-trifluoro-4-oxopentyl)amino]ethoxy]-5-(3-tritiooxypropyl)oxolan-2-yl]purin-6-yl]benzamide (CID 158673355) is N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-oxo-2-[(5,5,5-trifluoro-4-oxopentyl)amino]ethoxy]-5-(3-tritiooxypropyl)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-3-[2-oxo-2-[(5,5,5-trifluoro-4-oxopentyl)amino]ethoxy]-5-(3-tritiooxypropyl)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-3-[2-oxo-2-[(5,5,5-trifluoro-4-oxopentyl)amino]ethoxy]-5-(3-tritiooxypropyl)oxolan-2-yl]purin-6-yl]benzamide is [3H]OCCC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OCC(=O)NCCCC(=O)C(F)(F)F)C1OP(OCCC#N)N(C(C)C)C(C)C.

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

The InChIKey is PFOLTBVPKQYFOU-FWUMEFPXSA-N. The full InChI is InChI=1S/C35H46F3N8O8P/c1-22(2)46(23(3)4)55(52-18-10-15-39)54-29-25(13-9-17-47)53-34(30(29)51-19-27(49)40-16-8-14-26(48)35(36,37)38)45-21-43-28-31(41-20-42-32(28)45)44-33(50)24-11-6-5-7-12-24/h5-7,11-12,20-23,25,29-30,34,47H,8-10,13-14,16-19H2,1-4H3,(H,40,49)(H,41,42,44,50)/t25-,29?,30+,34-,55?/m1/s1/i47T.

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

N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-oxo-2-[(5,5,5-trifluoro-4-oxopentyl)amino]ethoxy]-5-(3-tritiooxypropyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 796.78 g/mol, XLogP of 4.82, 22 rotatable bonds, 3 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-3-[2-oxo-2-[(5,5,5-trifluoro-4-oxopentyl)amino]ethoxy]-5-(3-tritiooxypropyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 158673355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).