N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1,1-dideuterioethyl)-3-(trideuteriomethoxy)oxolan-2-yl]purin-6-yl]benzamide

C28H38N7O5P — CID 158943494

About N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1,1-dideuterioethyl)-3-(trideuteriomethoxy)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1,1-dideuterioethyl)-3-(trideuteriomethoxy)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 158943494) has the molecular formula C28H38N7O5P and a molecular weight of 588.66 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1,1-dideuterioethyl)-3-(trideuteriomethoxy)oxolan-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-(1,1-dideuterioethyl)-3-(trideuteriomethoxy)oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 158943494
• Molecular Formula: C28H38N7O5P
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.30
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1,1-dideuterioethyl)-3-(trideuteriomethoxy)oxolan-2-yl]purin-6-yl]benzamide
• SMILES: [2H]C([2H])([2H])O[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](C([2H])([2H])C)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
• InChI: InChI=1S/C28H38N7O5P/c1-7-21-23(40-41(38-15-11-14-29)35(18(2)3)19(4)5)24(37-6)28(39-21)34-17-32-22-25(30-16-31-26(22)34)33-27(36)20-12-9-8-10-13-20/h8-10,12-13,16-19,21,23-24,28H,7,11,15H2,1-6H3,(H,30,31,33,36)/t21-,23-,24-,28-,41?/m1/s1/i6D3,7D2
• InChIKey: JKNSMWOUKDYBFL-OTOWZBAGSA-N
• XLogP: 5.06
• TPSA: 136.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	5.06
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-(1,1-dideuterioethyl)-3-(trideuteriomethoxy)oxolan-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-(1,1-dideuterioethyl)-3-(trideuteriomethoxy)oxolan-2-yl]purin-6-yl]benzamide (CID 158943494) is N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1,1-dideuterioethyl)-3-(trideuteriomethoxy)oxolan-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-(1,1-dideuterioethyl)-3-(trideuteriomethoxy)oxolan-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-(1,1-dideuterioethyl)-3-(trideuteriomethoxy)oxolan-2-yl]purin-6-yl]benzamide is [2H]C([2H])([2H])O[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](C([2H])([2H])C)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-(1,1-dideuterioethyl)-3-(trideuteriomethoxy)oxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is JKNSMWOUKDYBFL-OTOWZBAGSA-N. The full InChI is InChI=1S/C28H38N7O5P/c1-7-21-23(40-41(38-15-11-14-29)35(18(2)3)19(4)5)24(37-6)28(39-21)34-17-32-22-25(30-16-31-26(22)34)33-27(36)20-12-9-8-10-13-20/h8-10,12-13,16-19,21,23-24,28H,7,11,15H2,1-6H3,(H,30,31,33,36)/t21-,23-,24-,28-,41?/m1/s1/i6D3,7D2.

What are the key properties of N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1,1-dideuterioethyl)-3-(trideuteriomethoxy)oxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1,1-dideuterioethyl)-3-(trideuteriomethoxy)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 588.66 g/mol, XLogP of 5.06, 14 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-(1,1-dideuterioethyl)-3-(trideuteriomethoxy)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 158943494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).