4-[di(propan-2-yloxy)phosphorylmethoxy]-3-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol

C36H44N5O6P — CID 58657756

About 4-[di(propan-2-yloxy)phosphorylmethoxy]-3-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol

4-[di(propan-2-yloxy)phosphorylmethoxy]-3-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol (PubChem CID 58657756) has the molecular formula C36H44N5O6P and a molecular weight of 673.75 g/mol. Its IUPAC name is 4-[di(propan-2-yloxy)phosphorylmethoxy]-3-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[di(propan-2-yloxy)phosphorylmethoxy]-3-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol
• PubChem CID: 58657756
• Molecular Formula: C36H44N5O6P
• Molecular Weight: 673.75 g/mol
• Exact Mass: 673.30
• IUPAC Name: 4-[di(propan-2-yloxy)phosphorylmethoxy]-3-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol
• SMILES: COc1ccc(C(Nc2ncnc3c2ncn3C(CCO)COCP(=O)(OC(C)C)OC(C)C)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C36H44N5O6P/c1-26(2)46-48(43,47-27(3)4)25-45-22-31(20-21-42)41-24-39-33-34(37-23-38-35(33)41)40-36(28-12-8-6-9-13-28,29-14-10-7-11-15-29)30-16-18-32(44-5)19-17-30/h6-19,23-24,26-27,31,42H,20-22,25H2,1-5H3,(H,37,38,40)
• InChIKey: YUXDBNNIWIAHCM-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.75
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[di(propan-2-yloxy)phosphorylmethoxy]-3-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol?

The IUPAC name of 4-[di(propan-2-yloxy)phosphorylmethoxy]-3-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol (CID 58657756) is 4-[di(propan-2-yloxy)phosphorylmethoxy]-3-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol.

What is the SMILES notation for 4-[di(propan-2-yloxy)phosphorylmethoxy]-3-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol?

The canonical SMILES for 4-[di(propan-2-yloxy)phosphorylmethoxy]-3-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol is COc1ccc(C(Nc2ncnc3c2ncn3C(CCO)COCP(=O)(OC(C)C)OC(C)C)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-[di(propan-2-yloxy)phosphorylmethoxy]-3-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol?

The InChIKey is YUXDBNNIWIAHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N5O6P/c1-26(2)46-48(43,47-27(3)4)25-45-22-31(20-21-42)41-24-39-33-34(37-23-38-35(33)41)40-36(28-12-8-6-9-13-28,29-14-10-7-11-15-29)30-16-18-32(44-5)19-17-30/h6-19,23-24,26-27,31,42H,20-22,25H2,1-5H3,(H,37,38,40).

What are the key properties of 4-[di(propan-2-yloxy)phosphorylmethoxy]-3-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol?

4-[di(propan-2-yloxy)phosphorylmethoxy]-3-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol has a molecular weight of 673.75 g/mol, XLogP of 7.18, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[di(propan-2-yloxy)phosphorylmethoxy]-3-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol is sourced from PubChem (CID 58657756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).