N-[9-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4R,5R)-4-hydroxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide

C49H59N12O7P — CID 167676691

About N-[9-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4R,5R)-4-hydroxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4R,5R)-4-hydroxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 167676691) has the molecular formula C49H59N12O7P and a molecular weight of 959.06 g/mol. Its IUPAC name is N-[9-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4R,5R)-4-hydroxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4R,5R)-4-hydroxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 167676691
• Molecular Formula: C49H59N12O7P
• Molecular Weight: 959.06 g/mol
• Exact Mass: 958.44
• IUPAC Name: N-[9-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4R,5R)-4-hydroxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide
• SMILES: CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1C1(C)CC1.CC1([C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@H]2O)CC1
• InChI: InChI=1S/C29H38N7O4P.C20H21N5O3/c1-19(2)36(20(3)4)41(38-15-9-14-30)40-22-16-23(39-25(22)29(5)12-13-29)35-18-33-24-26(31-17-32-27(24)35)34-28(37)21-10-7-6-8-11-21;1-20(7-8-20)16-13(26)9-14(28-16)25-11-23-15-17(21-10-22-18(15)25)24-19(27)12-5-3-2-4-6-12/h6-8,10-11,17-20,22-23,25H,9,12-13,15-16H2,1-5H3,(H,31,32,34,37);2-6,10-11,13-14,16,26H,7-9H2,1H3,(H,21,22,24,27)/t22-,23-,25+,41?;13-,14-,16+/m11/s1
• InChIKey: UXPITHVJDWZSHA-NAKSDMBFSA-N
• XLogP: 8.35
• TPSA: 229.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.06
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4R,5R)-4-hydroxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4R,5R)-4-hydroxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide (CID 167676691) is N-[9-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4R,5R)-4-hydroxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4R,5R)-4-hydroxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4R,5R)-4-hydroxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide is CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1C1(C)CC1.CC1([C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@H]2O)CC1.

What is the InChIKey of N-[9-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4R,5R)-4-hydroxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is UXPITHVJDWZSHA-NAKSDMBFSA-N. The full InChI is InChI=1S/C29H38N7O4P.C20H21N5O3/c1-19(2)36(20(3)4)41(38-15-9-14-30)40-22-16-23(39-25(22)29(5)12-13-29)35-18-33-24-26(31-17-32-27(24)35)34-28(37)21-10-7-6-8-11-21;1-20(7-8-20)16-13(26)9-14(28-16)25-11-23-15-17(21-10-22-18(15)25)24-19(27)12-5-3-2-4-6-12/h6-8,10-11,17-20,22-23,25H,9,12-13,15-16H2,1-5H3,(H,31,32,34,37);2-6,10-11,13-14,16,26H,7-9H2,1H3,(H,21,22,24,27)/t22-,23-,25+,41?;13-,14-,16+/m11/s1.

What are the key properties of N-[9-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4R,5R)-4-hydroxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4R,5R)-4-hydroxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 959.06 g/mol, XLogP of 8.35, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4R,5R)-4-hydroxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 167676691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).