S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate

C53H64N7O13PS — CID 100950623

About S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate

S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate (PubChem CID 100950623) has the molecular formula C53H64N7O13PS and a molecular weight of 1070.17 g/mol. Its IUPAC name is S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate
• PubChem CID: 100950623
• Molecular Formula: C53H64N7O13PS
• Molecular Weight: 1070.17 g/mol
• Exact Mass: 1069.40
• IUPAC Name: S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)OCc5cc(OC)c(OC)cc5[N+](=O)[O-])ncnc43)C[C@@H]2OP(OCSC(=O)C(C)(C)C)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C53H64N7O13PS/c1-33(2)59(34(3)4)74(71-32-75-50(61)52(5,6)7)73-44-27-46(58-31-56-47-48(54-30-55-49(47)58)57-51(62)69-28-35-25-42(67-10)43(68-11)26-41(35)60(63)64)72-45(44)29-70-53(36-15-13-12-14-16-36,37-17-21-39(65-8)22-18-37)38-19-23-40(66-9)24-20-38/h12-26,30-31,33-34,44-46H,27-29,32H2,1-11H3,(H,54,55,57,62)/t44-,45+,46+,74?/m0/s1
• InChIKey: HNAFVTSJSQNEAV-FCZGDOBRSA-N
• XLogP: 10.82
• TPSA: 219.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.17
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate (CID 100950623) is S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate.

What is the SMILES notation for S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate?

The canonical SMILES for S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)OCc5cc(OC)c(OC)cc5[N+](=O)[O-])ncnc43)C[C@@H]2OP(OCSC(=O)C(C)(C)C)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate?

The InChIKey is HNAFVTSJSQNEAV-FCZGDOBRSA-N. The full InChI is InChI=1S/C53H64N7O13PS/c1-33(2)59(34(3)4)74(71-32-75-50(61)52(5,6)7)73-44-27-46(58-31-56-47-48(54-30-55-49(47)58)57-51(62)69-28-35-25-42(67-10)43(68-11)26-41(35)60(63)64)72-45(44)29-70-53(36-15-13-12-14-16-36,37-17-21-39(65-8)22-18-37)38-19-23-40(66-9)24-20-38/h12-26,30-31,33-34,44-46H,27-29,32H2,1-11H3,(H,54,55,57,62)/t44-,45+,46+,74?/m0/s1.

What are the key properties of S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate?

S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate has a molecular weight of 1070.17 g/mol, XLogP of 10.82, 23 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 100950623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).