N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(methanesulfonamidomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

C28H39N8O7PS — CID 156513881

About N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(methanesulfonamidomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(methanesulfonamidomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 156513881) has the molecular formula C28H39N8O7PS and a molecular weight of 662.71 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(methanesulfonamidomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(methanesulfonamidomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 156513881
• Molecular Formula: C28H39N8O7PS
• Molecular Weight: 662.71 g/mol
• Exact Mass: 662.24
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(methanesulfonamidomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
• SMILES: CO[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](CNS(C)(=O)=O)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
• InChI: InChI=1S/C28H39N8O7PS/c1-18(2)36(19(3)4)44(41-14-10-13-29)43-23-21(15-33-45(6,38)39)42-28(24(23)40-5)35-17-32-22-25(30-16-31-26(22)35)34-27(37)20-11-8-7-9-12-20/h7-9,11-12,16-19,21,23-24,28,33H,10,14-15H2,1-6H3,(H,30,31,34,37)/t21-,23-,24-,28-,44?/m1/s1
• InChIKey: KILSRRDSMMIPET-MUXRPOTISA-N
• XLogP: 3.20
• TPSA: 182.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.71
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(methanesulfonamidomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(methanesulfonamidomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (CID 156513881) is N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(methanesulfonamidomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(methanesulfonamidomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(methanesulfonamidomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is CO[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](CNS(C)(=O)=O)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(methanesulfonamidomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is KILSRRDSMMIPET-MUXRPOTISA-N. The full InChI is InChI=1S/C28H39N8O7PS/c1-18(2)36(19(3)4)44(41-14-10-13-29)43-23-21(15-33-45(6,38)39)42-28(24(23)40-5)35-17-32-22-25(30-16-31-26(22)35)34-27(37)20-11-8-7-9-12-20/h7-9,11-12,16-19,21,23-24,28,33H,10,14-15H2,1-6H3,(H,30,31,34,37)/t21-,23-,24-,28-,44?/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(methanesulfonamidomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(methanesulfonamidomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 662.71 g/mol, XLogP of 3.20, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(methanesulfonamidomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 156513881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).