3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(naphthalen-2-ylmethylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C51H56N7O7P — CID 135427037

About 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(naphthalen-2-ylmethylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(naphthalen-2-ylmethylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 135427037) has the molecular formula C51H56N7O7P and a molecular weight of 910.03 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(naphthalen-2-ylmethylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(naphthalen-2-ylmethylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 135427037
• Molecular Formula: C51H56N7O7P
• Molecular Weight: 910.03 g/mol
• Exact Mass: 909.40
• IUPAC Name: 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(naphthalen-2-ylmethylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCc5ccc6ccccc6c5)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C51H56N7O7P/c1-34(2)58(35(3)4)66(63-28-12-27-52)65-44-30-46(57-33-54-47-48(57)55-50(56-49(47)59)53-31-36-17-18-37-13-10-11-14-38(37)29-36)64-45(44)32-62-51(39-15-8-7-9-16-39,40-19-23-42(60-5)24-20-40)41-21-25-43(61-6)26-22-41/h7-11,13-26,29,33-35,44-46H,12,28,30-32H2,1-6H3,(H2,53,55,56,59)/t44-,45+,46+,66?/m0/s1
• InChIKey: JFQWMYZRJJQNRG-JICGRVMNSA-N
• XLogP: 9.86
• TPSA: 158.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.03
LogP ≤ 5	9.86
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(naphthalen-2-ylmethylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(naphthalen-2-ylmethylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 135427037) is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(naphthalen-2-ylmethylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(naphthalen-2-ylmethylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(naphthalen-2-ylmethylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCc5ccc6ccccc6c5)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(naphthalen-2-ylmethylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is JFQWMYZRJJQNRG-JICGRVMNSA-N. The full InChI is InChI=1S/C51H56N7O7P/c1-34(2)58(35(3)4)66(63-28-12-27-52)65-44-30-46(57-33-54-47-48(57)55-50(56-49(47)59)53-31-36-17-18-37-13-10-11-14-38(37)29-36)64-45(44)32-62-51(39-15-8-7-9-16-39,40-19-23-42(60-5)24-20-40)41-21-25-43(61-6)26-22-41/h7-11,13-26,29,33-35,44-46H,12,28,30-32H2,1-6H3,(H2,53,55,56,59)/t44-,45+,46+,66?/m0/s1.

What are the key properties of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(naphthalen-2-ylmethylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(naphthalen-2-ylmethylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 910.03 g/mol, XLogP of 9.86, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(naphthalen-2-ylmethylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 135427037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).