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

C49H54N7O8P — CID 46852042

About N-[9-[(1R,3R,4R,7S)-1-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-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-[(1R,3R,4R,7S)-1-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-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 46852042) has the molecular formula C49H54N7O8P and a molecular weight of 899.99 g/mol. Its IUPAC name is N-[9-[(1R,3R,4R,7S)-1-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-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-[(1R,3R,4R,7S)-1-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-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: 46852042
• Molecular Formula: C49H54N7O8P
• Molecular Weight: 899.99 g/mol
• Exact Mass: 899.38
• IUPAC Name: N-[9-[(1R,3R,4R,7S)-1-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
• SMILES: COc1ccc(C(O[C@@H](C)[C@@]23CO[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C49H54N7O8P/c1-32(2)56(33(3)4)65(61-28-14-27-50)64-43-42-47(55-31-53-41-44(51-30-52-45(41)55)54-46(57)35-15-10-8-11-16-35)63-48(43,29-60-42)34(5)62-49(36-17-12-9-13-18-36,37-19-23-39(58-6)24-20-37)38-21-25-40(59-7)26-22-38/h8-13,15-26,30-34,42-43,47H,14,28-29H2,1-7H3,(H,51,52,54,57)/t34-,42+,43-,47+,48+,65?/m0/s1
• InChIKey: DPXMTMNZIDZKTB-NUVOEFIBSA-N
• XLogP: 8.82
• TPSA: 164.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.99
LogP ≤ 5	8.82
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,3R,4R,7S)-1-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-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-[(1R,3R,4R,7S)-1-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide (CID 46852042) is N-[9-[(1R,3R,4R,7S)-1-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-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-[(1R,3R,4R,7S)-1-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-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-[(1R,3R,4R,7S)-1-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide is COc1ccc(C(O[C@@H](C)[C@@]23CO[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(1R,3R,4R,7S)-1-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-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 DPXMTMNZIDZKTB-NUVOEFIBSA-N. The full InChI is InChI=1S/C49H54N7O8P/c1-32(2)56(33(3)4)65(61-28-14-27-50)64-43-42-47(55-31-53-41-44(51-30-52-45(41)55)54-46(57)35-15-10-8-11-16-35)63-48(43,29-60-42)34(5)62-49(36-17-12-9-13-18-36,37-19-23-39(58-6)24-20-37)38-21-25-40(59-7)26-22-38/h8-13,15-26,30-34,42-43,47H,14,28-29H2,1-7H3,(H,51,52,54,57)/t34-,42+,43-,47+,48+,65?/m0/s1.

What are the key properties of N-[9-[(1R,3R,4R,7S)-1-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-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-[(1R,3R,4R,7S)-1-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-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 899.99 g/mol, XLogP of 8.82, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1R,3R,4R,7S)-1-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-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 46852042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).