3-[amino-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile

C34H35N6O7P — CID 171314881

About 3-[amino-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile

3-[amino-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile (PubChem CID 171314881) has the molecular formula C34H35N6O7P and a molecular weight of 670.66 g/mol. Its IUPAC name is 3-[amino-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[amino-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
• PubChem CID: 171314881
• Molecular Formula: C34H35N6O7P
• Molecular Weight: 670.66 g/mol
• Exact Mass: 670.23
• IUPAC Name: 3-[amino-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OCC2OC(n3cnc4c(=O)[nH]cnc43)CC2OP(N)OCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C34H35N6O7P/c1-42-26-13-9-24(10-14-26)34(23-7-4-3-5-8-23,25-11-15-27(43-2)16-12-25)44-20-29-28(47-48(36)45-18-6-17-35)19-30(46-29)40-22-39-31-32(40)37-21-38-33(31)41/h3-5,7-16,21-22,28-30H,6,18-20,36H2,1-2H3,(H,37,38,41)
• InChIKey: PDABLPHXKJRZJQ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 168.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.66
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
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-[amino-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?

The IUPAC name of 3-[amino-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile (CID 171314881) is 3-[amino-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[amino-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[amino-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile is COc1ccc(C(OCC2OC(n3cnc4c(=O)[nH]cnc43)CC2OP(N)OCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[amino-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?

The InChIKey is PDABLPHXKJRZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N6O7P/c1-42-26-13-9-24(10-14-26)34(23-7-4-3-5-8-23,25-11-15-27(43-2)16-12-25)44-20-29-28(47-48(36)45-18-6-17-35)19-30(46-29)40-22-39-31-32(40)37-21-38-33(31)41/h3-5,7-16,21-22,28-30H,6,18-20,36H2,1-2H3,(H,37,38,41).

What are the key properties of 3-[amino-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?

3-[amino-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile has a molecular weight of 670.66 g/mol, XLogP of 4.93, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[amino-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile is sourced from PubChem (CID 171314881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).