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

C27H36N7O5P — CID 160788681

About N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-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-(deuteriomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 160788681) has the molecular formula C27H36N7O5P and a molecular weight of 570.61 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-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-(deuteriomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 160788681
• Molecular Formula: C27H36N7O5P
• Molecular Weight: 570.61 g/mol
• Exact Mass: 570.26
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
• SMILES: [2H]C[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C27H36N7O5P/c1-17(2)34(18(3)4)40(37-14-10-13-28)39-22-19(5)38-27(23(22)36-6)33-16-31-21-24(29-15-30-25(21)33)32-26(35)20-11-8-7-9-12-20/h7-9,11-12,15-19,22-23,27H,10,14H2,1-6H3,(H,29,30,32,35)/t19-,22-,23-,27-,40?/m1/s1/i5D
• InChIKey: FSTQKMVJFJFMHI-CLZHXPNZSA-N
• XLogP: 4.67
• TPSA: 136.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(deuteriomethyl)-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-(deuteriomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (CID 160788681) is N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-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-(deuteriomethyl)-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-(deuteriomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is [2H]C[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C.

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

The InChIKey is FSTQKMVJFJFMHI-CLZHXPNZSA-N. The full InChI is InChI=1S/C27H36N7O5P/c1-17(2)34(18(3)4)40(37-14-10-13-28)39-22-19(5)38-27(23(22)36-6)33-16-31-21-24(29-15-30-25(21)33)32-26(35)20-11-8-7-9-12-20/h7-9,11-12,15-19,22-23,27H,10,14H2,1-6H3,(H,29,30,32,35)/t19-,22-,23-,27-,40?/m1/s1/i5D.

What are the key properties of N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-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-(deuteriomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 570.61 g/mol, XLogP of 4.67, 13 rotatable bonds, 1 hydrogen bond donors, and 11 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-(deuteriomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 160788681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).