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

C47H62N9O7P — CID 176802501

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

N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]-2-[6-butoxy-2-[(E)-dimethylaminomethylideneamino]purin-9-yl]acetamide (PubChem CID 176802501) has the molecular formula C47H62N9O7P and a molecular weight of 896.04 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-[6-butoxy-2-[(E)-dimethylaminomethylideneamino]purin-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-[6-butoxy-2-[(E)-dimethylaminomethylideneamino]purin-9-yl]acetamide
• PubChem CID: 176802501
• Molecular Formula: C47H62N9O7P
• Molecular Weight: 896.04 g/mol
• Exact Mass: 895.45
• IUPAC Name: N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]-2-[6-butoxy-2-[(E)-dimethylaminomethylideneamino]purin-9-yl]acetamide
• SMILES: CCCCOc1nc(/N=C/N(C)C)nc2c1ncn2CC(=O)N[C@H](COP(OCCC#N)N(C(C)C)C(C)C)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C47H62N9O7P/c1-10-11-27-60-45-43-44(52-46(53-45)50-32-54(6)7)55(33-49-43)29-42(57)51-39(31-63-64(62-28-15-26-48)56(34(2)3)35(4)5)30-61-47(36-16-13-12-14-17-36,37-18-22-40(58-8)23-19-37)38-20-24-41(59-9)25-21-38/h12-14,16-25,32-35,39H,10-11,15,27-31H2,1-9H3,(H,51,57)/b50-32+/t39-,64?/m0/s1
• InChIKey: MOFZQTNFRPBWBY-XOGBWIAUSA-N
• XLogP: 8.03
• TPSA: 170.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.04
LogP ≤ 5	8.03
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-[6-butoxy-2-[(E)-dimethylaminomethylideneamino]purin-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-[6-butoxy-2-[(E)-dimethylaminomethylideneamino]purin-9-yl]acetamide (CID 176802501) is N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]-2-[6-butoxy-2-[(E)-dimethylaminomethylideneamino]purin-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-[6-butoxy-2-[(E)-dimethylaminomethylideneamino]purin-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-[6-butoxy-2-[(E)-dimethylaminomethylideneamino]purin-9-yl]acetamide is CCCCOc1nc(/N=C/N(C)C)nc2c1ncn2CC(=O)N[C@H](COP(OCCC#N)N(C(C)C)C(C)C)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)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-[6-butoxy-2-[(E)-dimethylaminomethylideneamino]purin-9-yl]acetamide?

The InChIKey is MOFZQTNFRPBWBY-XOGBWIAUSA-N. The full InChI is InChI=1S/C47H62N9O7P/c1-10-11-27-60-45-43-44(52-46(53-45)50-32-54(6)7)55(33-49-43)29-42(57)51-39(31-63-64(62-28-15-26-48)56(34(2)3)35(4)5)30-61-47(36-16-13-12-14-17-36,37-18-22-40(58-8)23-19-37)38-20-24-41(59-9)25-21-38/h12-14,16-25,32-35,39H,10-11,15,27-31H2,1-9H3,(H,51,57)/b50-32+/t39-,64?/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-[6-butoxy-2-[(E)-dimethylaminomethylideneamino]purin-9-yl]acetamide?

N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]-2-[6-butoxy-2-[(E)-dimethylaminomethylideneamino]purin-9-yl]acetamide has a molecular weight of 896.04 g/mol, XLogP of 8.03, 26 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-[6-butoxy-2-[(E)-dimethylaminomethylideneamino]purin-9-yl]acetamide is sourced from PubChem (CID 176802501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).