N-[9-[(3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide

C50H54N7O8P — CID 46852362

About N-[9-[(3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide

N-[9-[(3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide (PubChem CID 46852362) has the molecular formula C50H54N7O8P and a molecular weight of 912.00 g/mol. Its IUPAC name is N-[9-[(3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
• PubChem CID: 46852362
• Molecular Formula: C50H54N7O8P
• Molecular Weight: 912.00 g/mol
• Exact Mass: 911.38
• IUPAC Name: N-[9-[(3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
• SMILES: C=C[C@@H](OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)C12CO[C@@H]([C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C50H54N7O8P/c1-8-41(63-50(36-18-13-10-14-19-36,37-20-24-39(59-6)25-21-37)38-22-26-40(60-7)27-23-38)49-30-61-43(44(49)65-66(62-29-15-28-51)57(33(2)3)34(4)5)48(64-49)56-32-54-42-45(52-31-53-46(42)56)55-47(58)35-16-11-9-12-17-35/h8-14,16-27,31-34,41,43-44,48H,1,15,29-30H2,2-7H3,(H,52,53,55,58)/t41-,43-,44+,48-,49?,66?/m1/s1
• InChIKey: ZJGMGDLUWXQIOO-SGERKESISA-N
• XLogP: 8.99
• TPSA: 164.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.00
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 N-[9-[(3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide (CID 46852362) is N-[9-[(3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide is C=C[C@@H](OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)C12CO[C@@H]([C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of N-[9-[(3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?

The InChIKey is ZJGMGDLUWXQIOO-SGERKESISA-N. The full InChI is InChI=1S/C50H54N7O8P/c1-8-41(63-50(36-18-13-10-14-19-36,37-20-24-39(59-6)25-21-37)38-22-26-40(60-7)27-23-38)49-30-61-43(44(49)65-66(62-29-15-28-51)57(33(2)3)34(4)5)48(64-49)56-32-54-42-45(52-31-53-46(42)56)55-47(58)35-16-11-9-12-17-35/h8-14,16-27,31-34,41,43-44,48H,1,15,29-30H2,2-7H3,(H,52,53,55,58)/t41-,43-,44+,48-,49?,66?/m1/s1.

What are the key properties of N-[9-[(3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?

N-[9-[(3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide has a molecular weight of 912.00 g/mol, XLogP of 8.99, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide is sourced from PubChem (CID 46852362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).