3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-pyrazolo[3,4-d]pyrimidin-1-yloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C40H47N6O6P — CID 11083157

About 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-pyrazolo[3,4-d]pyrimidin-1-yloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-pyrazolo[3,4-d]pyrimidin-1-yloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 11083157) has the molecular formula C40H47N6O6P and a molecular weight of 738.83 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-pyrazolo[3,4-d]pyrimidin-1-yloxolan-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-pyrazolo[3,4-d]pyrimidin-1-yloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 11083157
• Molecular Formula: C40H47N6O6P
• Molecular Weight: 738.83 g/mol
• Exact Mass: 738.33
• IUPAC Name: 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-pyrazolo[3,4-d]pyrimidin-1-yloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ncc4cncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H47N6O6P/c1-28(2)46(29(3)4)53(50-22-10-21-41)52-36-23-38(45-39-30(25-44-45)24-42-27-43-39)51-37(36)26-49-40(31-11-8-7-9-12-31,32-13-17-34(47-5)18-14-32)33-15-19-35(48-6)20-16-33/h7-9,11-20,24-25,27-29,36-38H,10,22-23,26H2,1-6H3/t36-,37+,38+,53?/m0/s1
• InChIKey: RMOLLKPHYJUOQE-BCVNGPOBSA-N
• XLogP: 7.80
• TPSA: 126.01 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.83
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-pyrazolo[3,4-d]pyrimidin-1-yloxolan-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-pyrazolo[3,4-d]pyrimidin-1-yloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 11083157) is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-pyrazolo[3,4-d]pyrimidin-1-yloxolan-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-pyrazolo[3,4-d]pyrimidin-1-yloxolan-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-pyrazolo[3,4-d]pyrimidin-1-yloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@H]2O[C@@H](n3ncc4cncnc43)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-pyrazolo[3,4-d]pyrimidin-1-yloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is RMOLLKPHYJUOQE-BCVNGPOBSA-N. The full InChI is InChI=1S/C40H47N6O6P/c1-28(2)46(29(3)4)53(50-22-10-21-41)52-36-23-38(45-39-30(25-44-45)24-42-27-43-39)51-37(36)26-49-40(31-11-8-7-9-12-31,32-13-17-34(47-5)18-14-32)33-15-19-35(48-6)20-16-33/h7-9,11-20,24-25,27-29,36-38H,10,22-23,26H2,1-6H3/t36-,37+,38+,53?/m0/s1.

What are the key properties of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-pyrazolo[3,4-d]pyrimidin-1-yloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-pyrazolo[3,4-d]pyrimidin-1-yloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 738.83 g/mol, XLogP of 7.80, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-pyrazolo[3,4-d]pyrimidin-1-yloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 11083157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).