N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[2-[[2-methyl-5-oxo-5-(prop-2-ynylamino)pentan-2-yl]disulfanyl]phenyl]ethoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide

C61H70N7O8PS2 — CID 140937670

About N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[2-[[2-methyl-5-oxo-5-(prop-2-ynylamino)pentan-2-yl]disulfanyl]phenyl]ethoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[2-[[2-methyl-5-oxo-5-(prop-2-ynylamino)pentan-2-yl]disulfanyl]phenyl]ethoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 140937670) has the molecular formula C61H70N7O8PS2 and a molecular weight of 1124.38 g/mol. Its IUPAC name is N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[2-[[2-methyl-5-oxo-5-(prop-2-ynylamino)pentan-2-yl]disulfanyl]phenyl]ethoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[2-[[2-methyl-5-oxo-5-(prop-2-ynylamino)pentan-2-yl]disulfanyl]phenyl]ethoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 140937670
• Molecular Formula: C61H70N7O8PS2
• Molecular Weight: 1124.38 g/mol
• Exact Mass: 1123.45
• IUPAC Name: N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[2-[[2-methyl-5-oxo-5-(prop-2-ynylamino)pentan-2-yl]disulfanyl]phenyl]ethoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
• SMILES: C#CCNC(=O)CCC(C)(C)SSc1ccccc1CCOP(OC1CC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)OC1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C
• InChI: InChI=1S/C61H70N7O8PS2/c1-10-36-62-54(69)33-35-60(6,7)79-78-53-24-18-17-19-44(53)34-37-74-77(68(42(2)3)43(4)5)76-51-38-55(67-41-65-56-57(63-40-64-58(56)67)66-59(70)45-20-13-11-14-21-45)75-52(51)39-73-61(46-22-15-12-16-23-46,47-25-29-49(71-8)30-26-47)48-27-31-50(72-9)32-28-48/h1,11-32,40-43,51-52,55H,33-39H2,2-9H3,(H,62,69)(H,63,64,66,70)
• InChIKey: ZDSYEGHMCZULOI-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 160.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.38
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[2-[[2-methyl-5-oxo-5-(prop-2-ynylamino)pentan-2-yl]disulfanyl]phenyl]ethoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[2-[[2-methyl-5-oxo-5-(prop-2-ynylamino)pentan-2-yl]disulfanyl]phenyl]ethoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide (CID 140937670) is N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[2-[[2-methyl-5-oxo-5-(prop-2-ynylamino)pentan-2-yl]disulfanyl]phenyl]ethoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[2-[[2-methyl-5-oxo-5-(prop-2-ynylamino)pentan-2-yl]disulfanyl]phenyl]ethoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[2-[[2-methyl-5-oxo-5-(prop-2-ynylamino)pentan-2-yl]disulfanyl]phenyl]ethoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide is C#CCNC(=O)CCC(C)(C)SSc1ccccc1CCOP(OC1CC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)OC1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C.

What is the InChIKey of N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[2-[[2-methyl-5-oxo-5-(prop-2-ynylamino)pentan-2-yl]disulfanyl]phenyl]ethoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is ZDSYEGHMCZULOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H70N7O8PS2/c1-10-36-62-54(69)33-35-60(6,7)79-78-53-24-18-17-19-44(53)34-37-74-77(68(42(2)3)43(4)5)76-51-38-55(67-41-65-56-57(63-40-64-58(56)67)66-59(70)45-20-13-11-14-21-45)75-52(51)39-73-61(46-22-15-12-16-23-46,47-25-29-49(71-8)30-26-47)48-27-31-50(72-9)32-28-48/h1,11-32,40-43,51-52,55H,33-39H2,2-9H3,(H,62,69)(H,63,64,66,70).

What are the key properties of N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[2-[[2-methyl-5-oxo-5-(prop-2-ynylamino)pentan-2-yl]disulfanyl]phenyl]ethoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide?

N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[2-[[2-methyl-5-oxo-5-(prop-2-ynylamino)pentan-2-yl]disulfanyl]phenyl]ethoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 1124.38 g/mol, XLogP of 12.43, 27 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[2-[[2-methyl-5-oxo-5-(prop-2-ynylamino)pentan-2-yl]disulfanyl]phenyl]ethoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 140937670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).