[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate

C74H82Cl2N11O22P3 — CID 156628287

About [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate

[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate (PubChem CID 156628287) has the molecular formula C74H82Cl2N11O22P3 and a molecular weight of 1641.35 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate
• PubChem CID: 156628287
• Molecular Formula: C74H82Cl2N11O22P3
• Molecular Weight: 1641.35 g/mol
• Exact Mass: 1639.42
• IUPAC Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(C)=O)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)Oc2ccccc2Cl)Oc2ccccc2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C74H82Cl2N11O22P3/c1-43(2)87(44(3)4)110(99-33-17-32-77)105-57-34-65(86-42-78-66-67(86)80-71(79-47(7)88)81-70(66)91)103-61(57)40-100-111(94,106-55-22-15-13-20-53(55)75)109-59-36-64(85-38-46(6)69(90)83-73(85)93)104-62(59)41-101-112(95,107-56-23-16-14-21-54(56)76)108-58-35-63(84-37-45(5)68(89)82-72(84)92)102-60(58)39-98-74(48-18-11-10-12-19-48,49-24-28-51(96-8)29-25-49)50-26-30-52(97-9)31-27-50/h10-16,18-31,37-38,42-44,57-65H,17,33-36,39-41H2,1-9H3,(H,82,89,92)(H,83,90,93)(H2,79,80,81,88,91)/t57-,58-,59-,60+,61+,62+,63+,64+,65+,110?,111?,112?/m0/s1
• InChIKey: VRWBYQNOGYRIOU-HNGKPHMMSA-N
• XLogP: 11.83
• TPSA: 392.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 34
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1641.35
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

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)-3-[[(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate?

The IUPAC name of [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate (CID 156628287) is [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate.

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

The canonical SMILES for [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(C)=O)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)Oc2ccccc2Cl)Oc2ccccc2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is VRWBYQNOGYRIOU-HNGKPHMMSA-N. The full InChI is InChI=1S/C74H82Cl2N11O22P3/c1-43(2)87(44(3)4)110(99-33-17-32-77)105-57-34-65(86-42-78-66-67(86)80-71(79-47(7)88)81-70(66)91)103-61(57)40-100-111(94,106-55-22-15-13-20-53(55)75)109-59-36-64(85-38-46(6)69(90)83-73(85)93)104-62(59)41-101-112(95,107-56-23-16-14-21-54(56)76)108-58-35-63(84-37-45(5)68(89)82-72(84)92)102-60(58)39-98-74(48-18-11-10-12-19-48,49-24-28-51(96-8)29-25-49)50-26-30-52(97-9)31-27-50/h10-16,18-31,37-38,42-44,57-65H,17,33-36,39-41H2,1-9H3,(H,82,89,92)(H,83,90,93)(H2,79,80,81,88,91)/t57-,58-,59-,60+,61+,62+,63+,64+,65+,110?,111?,112?/m0/s1.

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

[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate has a molecular weight of 1641.35 g/mol, XLogP of 11.83, 34 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate is sourced from PubChem (CID 156628287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).