N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]-2-[2-[(E)-dimethylaminomethylideneamino]-1-methyl-6-oxopurin-9-yl]acetamide

C44H56N9O7P — CID 176802502

About N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]-2-[2-[(E)-dimethylaminomethylideneamino]-1-methyl-6-oxopurin-9-yl]acetamide

N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]-2-[2-[(E)-dimethylaminomethylideneamino]-1-methyl-6-oxopurin-9-yl]acetamide (PubChem CID 176802502) has the molecular formula C44H56N9O7P and a molecular weight of 853.96 g/mol. Its IUPAC name is N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]-2-[2-[(E)-dimethylaminomethylideneamino]-1-methyl-6-oxopurin-9-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]-2-[2-[(E)-dimethylaminomethylideneamino]-1-methyl-6-oxopurin-9-yl]acetamide
• PubChem CID: 176802502
• Molecular Formula: C44H56N9O7P
• Molecular Weight: 853.96 g/mol
• Exact Mass: 853.40
• IUPAC Name: N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]-2-[2-[(E)-dimethylaminomethylideneamino]-1-methyl-6-oxopurin-9-yl]acetamide
• SMILES: COc1ccc(C(OC[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)NC(=O)Cn2cnc3c(=O)n(C)c(/N=C/N(C)C)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H56N9O7P/c1-31(2)53(32(3)4)61(59-25-13-24-45)60-28-36(48-39(54)26-52-30-46-40-41(52)49-43(47-29-50(5)6)51(7)42(40)55)27-58-44(33-14-11-10-12-15-33,34-16-20-37(56-8)21-17-34)35-18-22-38(57-9)23-19-35/h10-12,14-23,29-32,36H,13,25-28H2,1-9H3,(H,48,54)/b47-29+/t36-,61?/m0/s1
• InChIKey: NNXCMZKVOWJTGI-GXFHNXGZSA-N
• XLogP: 6.15
• TPSA: 170.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.96
LogP ≤ 5	6.15
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]-2-[2-[(E)-dimethylaminomethylideneamino]-1-methyl-6-oxopurin-9-yl]acetamide?

The IUPAC name of N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]-2-[2-[(E)-dimethylaminomethylideneamino]-1-methyl-6-oxopurin-9-yl]acetamide (CID 176802502) is N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]-2-[2-[(E)-dimethylaminomethylideneamino]-1-methyl-6-oxopurin-9-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]-2-[2-[(E)-dimethylaminomethylideneamino]-1-methyl-6-oxopurin-9-yl]acetamide?

The canonical SMILES for N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]-2-[2-[(E)-dimethylaminomethylideneamino]-1-methyl-6-oxopurin-9-yl]acetamide is COc1ccc(C(OC[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)NC(=O)Cn2cnc3c(=O)n(C)c(/N=C/N(C)C)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]-2-[2-[(E)-dimethylaminomethylideneamino]-1-methyl-6-oxopurin-9-yl]acetamide?

The InChIKey is NNXCMZKVOWJTGI-GXFHNXGZSA-N. The full InChI is InChI=1S/C44H56N9O7P/c1-31(2)53(32(3)4)61(59-25-13-24-45)60-28-36(48-39(54)26-52-30-46-40-41(52)49-43(47-29-50(5)6)51(7)42(40)55)27-58-44(33-14-11-10-12-15-33,34-16-20-37(56-8)21-17-34)35-18-22-38(57-9)23-19-35/h10-12,14-23,29-32,36H,13,25-28H2,1-9H3,(H,48,54)/b47-29+/t36-,61?/m0/s1.

What are the key properties of N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]-2-[2-[(E)-dimethylaminomethylideneamino]-1-methyl-6-oxopurin-9-yl]acetamide?

N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]-2-[2-[(E)-dimethylaminomethylideneamino]-1-methyl-6-oxopurin-9-yl]acetamide has a molecular weight of 853.96 g/mol, XLogP of 6.15, 22 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]-2-[2-[(E)-dimethylaminomethylideneamino]-1-methyl-6-oxopurin-9-yl]acetamide is sourced from PubChem (CID 176802502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).