3-[[(2R,5R)-2-(deuteriomethyl)-5-(6-phenoxypurin-9-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C25H33N6O4P — CID 88553014

About 3-[[(2R,5R)-2-(deuteriomethyl)-5-(6-phenoxypurin-9-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,5R)-2-(deuteriomethyl)-5-(6-phenoxypurin-9-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 88553014) has the molecular formula C25H33N6O4P and a molecular weight of 513.56 g/mol. Its IUPAC name is 3-[[(2R,5R)-2-(deuteriomethyl)-5-(6-phenoxypurin-9-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,5R)-2-(deuteriomethyl)-5-(6-phenoxypurin-9-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 88553014
• Molecular Formula: C25H33N6O4P
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.24
• IUPAC Name: 3-[[(2R,5R)-2-(deuteriomethyl)-5-(6-phenoxypurin-9-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: [2H]C[C@H]1O[C@@H](n2cnc3c(Oc4ccccc4)ncnc32)CC1OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C25H33N6O4P/c1-17(2)31(18(3)4)36(32-13-9-12-26)35-21-14-22(33-19(21)5)30-16-29-23-24(30)27-15-28-25(23)34-20-10-7-6-8-11-20/h6-8,10-11,15-19,21-22H,9,13-14H2,1-5H3/t19-,21?,22-,36?/m1/s1/i5D
• InChIKey: UEVZGECXOODQKU-DYYQGBRXSA-N
• XLogP: 5.59
• TPSA: 107.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 3-[[(2R,5R)-2-(deuteriomethyl)-5-(6-phenoxypurin-9-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,5R)-2-(deuteriomethyl)-5-(6-phenoxypurin-9-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 88553014) is 3-[[(2R,5R)-2-(deuteriomethyl)-5-(6-phenoxypurin-9-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,5R)-2-(deuteriomethyl)-5-(6-phenoxypurin-9-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,5R)-2-(deuteriomethyl)-5-(6-phenoxypurin-9-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is [2H]C[C@H]1O[C@@H](n2cnc3c(Oc4ccccc4)ncnc32)CC1OP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of 3-[[(2R,5R)-2-(deuteriomethyl)-5-(6-phenoxypurin-9-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is UEVZGECXOODQKU-DYYQGBRXSA-N. The full InChI is InChI=1S/C25H33N6O4P/c1-17(2)31(18(3)4)36(32-13-9-12-26)35-21-14-22(33-19(21)5)30-16-29-23-24(30)27-15-28-25(23)34-20-10-7-6-8-11-20/h6-8,10-11,15-19,21-22H,9,13-14H2,1-5H3/t19-,21?,22-,36?/m1/s1/i5D.

What are the key properties of 3-[[(2R,5R)-2-(deuteriomethyl)-5-(6-phenoxypurin-9-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,5R)-2-(deuteriomethyl)-5-(6-phenoxypurin-9-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 513.56 g/mol, XLogP of 5.59, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,5R)-2-(deuteriomethyl)-5-(6-phenoxypurin-9-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 88553014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).