4-[[2-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-4-methyl-N-prop-2-ynylpentanamide

C58H72N7O9PS2 — CID 146522391

About 4-[[2-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-4-methyl-N-prop-2-ynylpentanamide

4-[[2-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-4-methyl-N-prop-2-ynylpentanamide (PubChem CID 146522391) has the molecular formula C58H72N7O9PS2 and a molecular weight of 1106.36 g/mol. Its IUPAC name is 4-[[2-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-4-methyl-N-prop-2-ynylpentanamide.

Molecular Properties

• Compound Name: 4-[[2-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-4-methyl-N-prop-2-ynylpentanamide
• PubChem CID: 146522391
• Molecular Formula: C58H72N7O9PS2
• Molecular Weight: 1106.36 g/mol
• Exact Mass: 1105.46
• IUPAC Name: 4-[[2-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-4-methyl-N-prop-2-ynylpentanamide
• SMILES: C#CCNC(=O)CCC(C)(C)SSc1ccccc1CCOP(OC1CC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)OC1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C
• InChI: InChI=1S/C58H72N7O9PS2/c1-12-33-59-50(66)30-32-57(8,9)77-76-49-21-17-16-18-41(49)31-34-72-75(65(39(4)5)40(6)7)74-47-35-51(64-37-60-52-53(64)61-56(63-55(52)68)62-54(67)38(2)3)73-48(47)36-71-58(42-19-14-13-15-20-42,43-22-26-45(69-10)27-23-43)44-24-28-46(70-11)29-25-44/h1,13-29,37-40,47-48,51H,30-36H2,2-11H3,(H,59,66)(H2,61,62,63,67,68)
• InChIKey: HYZNBJCUQHENNT-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 180.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.36
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	3
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 4-[[2-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-4-methyl-N-prop-2-ynylpentanamide?

The IUPAC name of 4-[[2-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-4-methyl-N-prop-2-ynylpentanamide (CID 146522391) is 4-[[2-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-4-methyl-N-prop-2-ynylpentanamide.

What is the SMILES notation for 4-[[2-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-4-methyl-N-prop-2-ynylpentanamide?

The canonical SMILES for 4-[[2-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-4-methyl-N-prop-2-ynylpentanamide is C#CCNC(=O)CCC(C)(C)SSc1ccccc1CCOP(OC1CC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)OC1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C.

What is the InChIKey of 4-[[2-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-4-methyl-N-prop-2-ynylpentanamide?

The InChIKey is HYZNBJCUQHENNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H72N7O9PS2/c1-12-33-59-50(66)30-32-57(8,9)77-76-49-21-17-16-18-41(49)31-34-72-75(65(39(4)5)40(6)7)74-47-35-51(64-37-60-52-53(64)61-56(63-55(52)68)62-54(67)38(2)3)73-48(47)36-71-58(42-19-14-13-15-20-42,43-22-26-45(69-10)27-23-43)44-24-28-46(70-11)29-25-44/h1,13-29,37-40,47-48,51H,30-36H2,2-11H3,(H,59,66)(H2,61,62,63,67,68).

What are the key properties of 4-[[2-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-4-methyl-N-prop-2-ynylpentanamide?

4-[[2-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-4-methyl-N-prop-2-ynylpentanamide has a molecular weight of 1106.36 g/mol, XLogP of 11.07, 27 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-4-methyl-N-prop-2-ynylpentanamide is sourced from PubChem (CID 146522391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).