[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphite

C76H83N11O15P2 — CID 162981095

About [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphite

[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphite (PubChem CID 162981095) has the molecular formula C76H83N11O15P2 and a molecular weight of 1452.51 g/mol. Its IUPAC name is [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphite.

Molecular Properties

• Compound Name: [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphite
• PubChem CID: 162981095
• Molecular Formula: C76H83N11O15P2
• Molecular Weight: 1452.51 g/mol
• Exact Mass: 1451.55
• IUPAC Name: [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphite
• SMILES: COc1ccc(C(OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2OP(OCCC#N)OCC2OC(n3cnc4c(NC(=O)c5ccc(CNC(O)OCC6c7ccccc7-c7ccccc76)cc5)ncnc43)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C76H83N11O15P2/c1-48(2)87(49(3)4)103(96-37-15-35-77)101-63-39-68(86-47-82-69-70(80-46-81-71(69)86)83-73(89)52-25-23-51(24-26-52)41-79-75(91)94-43-62-60-21-13-11-19-58(60)59-20-12-14-22-61(59)62)100-66(63)45-98-104(97-38-16-36-78)102-64-40-67(85-42-50(5)72(88)84-74(85)90)99-65(64)44-95-76(53-17-9-8-10-18-53,54-27-31-56(92-6)32-28-54)55-29-33-57(93-7)34-30-55/h8-14,17-34,42,46-49,62-68,75,79,91H,15-16,37-41,43-45H2,1-7H3,(H,84,88,90)(H,80,81,83,89)
• InChIKey: DQZBVOAUIGVDMM-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 312.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.51
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphite?

The IUPAC name of [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphite (CID 162981095) is [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphite.

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

The canonical SMILES for [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphite is COc1ccc(C(OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2OP(OCCC#N)OCC2OC(n3cnc4c(NC(=O)c5ccc(CNC(O)OCC6c7ccccc7-c7ccccc76)cc5)ncnc43)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-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphite?

The InChIKey is DQZBVOAUIGVDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H83N11O15P2/c1-48(2)87(49(3)4)103(96-37-15-35-77)101-63-39-68(86-47-82-69-70(80-46-81-71(69)86)83-73(89)52-25-23-51(24-26-52)41-79-75(91)94-43-62-60-21-13-11-19-58(60)59-20-12-14-22-61(59)62)100-66(63)45-98-104(97-38-16-36-78)102-64-40-67(85-42-50(5)72(88)84-74(85)90)99-65(64)44-95-76(53-17-9-8-10-18-53,54-27-31-56(92-6)32-28-54)55-29-33-57(93-7)34-30-55/h8-14,17-34,42,46-49,62-68,75,79,91H,15-16,37-41,43-45H2,1-7H3,(H,84,88,90)(H,80,81,83,89).

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

[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphite has a molecular weight of 1452.51 g/mol, XLogP of 11.95, 34 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-[[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphite is sourced from PubChem (CID 162981095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).