[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl phosphite

C61H71N11O15P2S — CID 136634561

About [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl phosphite

[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl phosphite (PubChem CID 136634561) has the molecular formula C61H71N11O15P2S and a molecular weight of 1292.32 g/mol. Its IUPAC name is [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl phosphite.

Molecular Properties

• Compound Name: [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl phosphite
• PubChem CID: 136634561
• Molecular Formula: C61H71N11O15P2S
• Molecular Weight: 1292.32 g/mol
• Exact Mass: 1291.43
• IUPAC Name: [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl phosphite
• SMILES: COc1ccc(C(OCC2OC(n3cnc4c(=O)[nH]c(NC(=O)CCNC(=O)c5ccsc5)nc43)CC2OP(OCCC#N)OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C61H71N11O15P2S/c1-38(2)72(39(3)4)88(81-28-11-25-62)86-47-31-52(70-33-40(5)56(74)69-60(70)77)85-50(47)35-83-89(82-29-12-26-63)87-48-32-53(71-37-65-54-55(71)67-59(68-58(54)76)66-51(73)23-27-64-57(75)41-24-30-90-36-41)84-49(48)34-80-61(42-13-9-8-10-14-42,43-15-19-45(78-6)20-16-43)44-17-21-46(79-7)22-18-44/h8-10,13-22,24,30,33,36-39,47-50,52-53H,11-12,23,27-29,31-32,34-35H2,1-7H3,(H,64,75)(H,69,74,77)(H2,66,67,68,73,76)
• InChIKey: FBNWGULMLVFJLQ-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 319.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.32
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl phosphite?

The IUPAC name of [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl phosphite (CID 136634561) is [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl phosphite.

What is the SMILES notation for [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl phosphite?

The canonical SMILES for [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl phosphite is COc1ccc(C(OCC2OC(n3cnc4c(=O)[nH]c(NC(=O)CCNC(=O)c5ccsc5)nc43)CC2OP(OCCC#N)OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl phosphite?

The InChIKey is FBNWGULMLVFJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H71N11O15P2S/c1-38(2)72(39(3)4)88(81-28-11-25-62)86-47-31-52(70-33-40(5)56(74)69-60(70)77)85-50(47)35-83-89(82-29-12-26-63)87-48-32-53(71-37-65-54-55(71)67-59(68-58(54)76)66-51(73)23-27-64-57(75)41-24-30-90-36-41)84-49(48)34-80-61(42-13-9-8-10-14-42,43-15-19-45(78-6)20-16-43)44-17-21-46(79-7)22-18-44/h8-10,13-22,24,30,33,36-39,47-50,52-53H,11-12,23,27-29,31-32,34-35H2,1-7H3,(H,64,75)(H,69,74,77)(H2,66,67,68,73,76).

What are the key properties of [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl phosphite?

[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl phosphite has a molecular weight of 1292.32 g/mol, XLogP of 8.62, 31 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl phosphite is sourced from PubChem (CID 136634561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).