N'-[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-phenylmethoxypurin-2-yl]-N,N-dimethylmethanimidamide;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(dimethylaminomethylideneamino)-6-phenylmethoxypurin-9-yl]-4-oxopentyl] 4-oxohexanoate

C99H113N14O15P — CID 167649036

About N'-[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-phenylmethoxypurin-2-yl]-N,N-dimethylmethanimidamide;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(dimethylaminomethylideneamino)-6-phenylmethoxypurin-9-yl]-4-oxopentyl] 4-oxohexanoate

N'-[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-phenylmethoxypurin-2-yl]-N,N-dimethylmethanimidamide;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(dimethylaminomethylideneamino)-6-phenylmethoxypurin-9-yl]-4-oxopentyl] 4-oxohexanoate (PubChem CID 167649036) has the molecular formula C99H113N14O15P and a molecular weight of 1770.05 g/mol. Its IUPAC name is N'-[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-phenylmethoxypurin-2-yl]-N,N-dimethylmethanimidamide;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(dimethylaminomethylideneamino)-6-phenylmethoxypurin-9-yl]-4-oxopentyl] 4-oxohexanoate.

Molecular Properties

• Compound Name: N'-[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-phenylmethoxypurin-2-yl]-N,N-dimethylmethanimidamide;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(dimethylaminomethylideneamino)-6-phenylmethoxypurin-9-yl]-4-oxopentyl] 4-oxohexanoate
• PubChem CID: 167649036
• Molecular Formula: C99H113N14O15P
• Molecular Weight: 1770.05 g/mol
• Exact Mass: 1768.82
• IUPAC Name: N'-[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-phenylmethoxypurin-2-yl]-N,N-dimethylmethanimidamide;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(dimethylaminomethylideneamino)-6-phenylmethoxypurin-9-yl]-4-oxopentyl] 4-oxohexanoate
• SMILES: CCC(=O)CCC(=O)OC[C@H](COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)CC(=O)Cn1cnc2c(OCc3ccccc3)nc(N=CN(C)C)nc21.COc1ccc(C(OC[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)CC(=O)Cn2cnc3c(OCc4ccccc4)nc(N=CN(C)C)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C51H61N8O7P.C48H52N6O8/c1-37(2)59(38(3)4)67(65-29-15-28-52)66-34-40(33-64-51(41-18-13-10-14-19-41,42-20-24-45(61-7)25-21-42)43-22-26-46(62-8)27-23-43)30-44(60)31-58-36-53-47-48(58)55-50(54-35-57(5)6)56-49(47)63-32-39-16-11-9-12-17-39;1-6-39(55)21-26-43(57)60-30-35(31-62-48(36-15-11-8-12-16-36,37-17-22-41(58-4)23-18-37)38-19-24-42(59-5)25-20-38)27-40(56)28-54-33-49-44-45(54)51-47(50-32-53(2)3)52-46(44)61-29-34-13-9-7-10-14-34/h9-14,16-27,35-38,40H,15,29-34H2,1-8H3;7-20,22-25,32-33,35H,6,21,26-31H2,1-5H3/t40-,67?;35-/m01/s1
• InChIKey: QHNVJDSCYFPLJD-RFGUBHDVSA-N
• XLogP: 17.05
• TPSA: 315.24 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 49
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1770.05
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

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'-[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-phenylmethoxypurin-2-yl]-N,N-dimethylmethanimidamide;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(dimethylaminomethylideneamino)-6-phenylmethoxypurin-9-yl]-4-oxopentyl] 4-oxohexanoate?

The IUPAC name of N'-[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-phenylmethoxypurin-2-yl]-N,N-dimethylmethanimidamide;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(dimethylaminomethylideneamino)-6-phenylmethoxypurin-9-yl]-4-oxopentyl] 4-oxohexanoate (CID 167649036) is N'-[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-phenylmethoxypurin-2-yl]-N,N-dimethylmethanimidamide;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(dimethylaminomethylideneamino)-6-phenylmethoxypurin-9-yl]-4-oxopentyl] 4-oxohexanoate.

What is the SMILES notation for N'-[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-phenylmethoxypurin-2-yl]-N,N-dimethylmethanimidamide;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(dimethylaminomethylideneamino)-6-phenylmethoxypurin-9-yl]-4-oxopentyl] 4-oxohexanoate?

The canonical SMILES for N'-[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-phenylmethoxypurin-2-yl]-N,N-dimethylmethanimidamide;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(dimethylaminomethylideneamino)-6-phenylmethoxypurin-9-yl]-4-oxopentyl] 4-oxohexanoate is CCC(=O)CCC(=O)OC[C@H](COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)CC(=O)Cn1cnc2c(OCc3ccccc3)nc(N=CN(C)C)nc21.COc1ccc(C(OC[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)CC(=O)Cn2cnc3c(OCc4ccccc4)nc(N=CN(C)C)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N'-[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-phenylmethoxypurin-2-yl]-N,N-dimethylmethanimidamide;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(dimethylaminomethylideneamino)-6-phenylmethoxypurin-9-yl]-4-oxopentyl] 4-oxohexanoate?

The InChIKey is QHNVJDSCYFPLJD-RFGUBHDVSA-N. The full InChI is InChI=1S/C51H61N8O7P.C48H52N6O8/c1-37(2)59(38(3)4)67(65-29-15-28-52)66-34-40(33-64-51(41-18-13-10-14-19-41,42-20-24-45(61-7)25-21-42)43-22-26-46(62-8)27-23-43)30-44(60)31-58-36-53-47-48(58)55-50(54-35-57(5)6)56-49(47)63-32-39-16-11-9-12-17-39;1-6-39(55)21-26-43(57)60-30-35(31-62-48(36-15-11-8-12-16-36,37-17-22-41(58-4)23-18-37)38-19-24-42(59-5)25-20-38)27-40(56)28-54-33-49-44-45(54)51-47(50-32-53(2)3)52-46(44)61-29-34-13-9-7-10-14-34/h9-14,16-27,35-38,40H,15,29-34H2,1-8H3;7-20,22-25,32-33,35H,6,21,26-31H2,1-5H3/t40-,67?;35-/m01/s1.

What are the key properties of N'-[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-phenylmethoxypurin-2-yl]-N,N-dimethylmethanimidamide;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(dimethylaminomethylideneamino)-6-phenylmethoxypurin-9-yl]-4-oxopentyl] 4-oxohexanoate?

N'-[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-phenylmethoxypurin-2-yl]-N,N-dimethylmethanimidamide;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(dimethylaminomethylideneamino)-6-phenylmethoxypurin-9-yl]-4-oxopentyl] 4-oxohexanoate has a molecular weight of 1770.05 g/mol, XLogP of 17.05, 49 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[9-[(4S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxopentyl]-6-phenylmethoxypurin-2-yl]-N,N-dimethylmethanimidamide;[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(dimethylaminomethylideneamino)-6-phenylmethoxypurin-9-yl]-4-oxopentyl] 4-oxohexanoate is sourced from PubChem (CID 167649036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).