[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 2-cyanoethyl phosphate

C65H79N14O19P3 — CID 56965313

About [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 2-cyanoethyl phosphate

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 2-cyanoethyl phosphate (PubChem CID 56965313) has the molecular formula C65H79N14O19P3 and a molecular weight of 1453.35 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 2-cyanoethyl phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 2-cyanoethyl phosphate
• PubChem CID: 56965313
• Molecular Formula: C65H79N14O19P3
• Molecular Weight: 1453.35 g/mol
• Exact Mass: 1452.49
• IUPAC Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 2-cyanoethyl phosphate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(OCCC#N)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C65H79N14O19P3/c1-41(2)79(42(3)4)99(88-29-11-25-66)96-49-32-57(77-35-43(5)62(80)75-64(77)82)94-53(49)37-91-100(83,89-30-12-26-67)98-51-34-58(78-40-73-59-60(70)71-39-72-61(59)78)95-54(51)38-92-101(84,90-31-13-27-68)97-50-33-56(76-28-24-55(69)74-63(76)81)93-52(50)36-87-65(44-14-9-8-10-15-44,45-16-20-47(85-6)21-17-45)46-18-22-48(86-7)23-19-46/h8-10,14-24,28,35,39-42,49-54,56-58H,11-13,29-34,36-38H2,1-7H3,(H2,69,74,81)(H2,70,71,72)(H,75,80,82)/t49-,50-,51-,52+,53+,54+,56+,57+,58+,99?,100?,101?/m0/s1
• InChIKey: QBCIWAUGRDITSH-FBRSUTMQSA-N
• XLogP: 8.54
• TPSA: 423.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 35
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1453.35
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

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 [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 2-cyanoethyl phosphate?

The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 2-cyanoethyl phosphate (CID 56965313) is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 2-cyanoethyl phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 2-cyanoethyl phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 2-cyanoethyl phosphate is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(OCCC#N)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 2-cyanoethyl phosphate?

The InChIKey is QBCIWAUGRDITSH-FBRSUTMQSA-N. The full InChI is InChI=1S/C65H79N14O19P3/c1-41(2)79(42(3)4)99(88-29-11-25-66)96-49-32-57(77-35-43(5)62(80)75-64(77)82)94-53(49)37-91-100(83,89-30-12-26-67)98-51-34-58(78-40-73-59-60(70)71-39-72-61(59)78)95-54(51)38-92-101(84,90-31-13-27-68)97-50-33-56(76-28-24-55(69)74-63(76)81)93-52(50)36-87-65(44-14-9-8-10-15-44,45-16-20-47(85-6)21-17-45)46-18-22-48(86-7)23-19-46/h8-10,14-24,28,35,39-42,49-54,56-58H,11-13,29-34,36-38H2,1-7H3,(H2,69,74,81)(H2,70,71,72)(H,75,80,82)/t49-,50-,51-,52+,53+,54+,56+,57+,58+,99?,100?,101?/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 2-cyanoethyl phosphate?

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 2-cyanoethyl phosphate has a molecular weight of 1453.35 g/mol, XLogP of 8.54, 35 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl 2-cyanoethyl phosphate is sourced from PubChem (CID 56965313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).