S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[2,2-bis(2-nitrophenyl)ethoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate

C57H65N6O14PS — CID 100948248

About S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[2,2-bis(2-nitrophenyl)ethoxycarbonylamino]-2-oxopyrimidin-1-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-[4-[2,2-bis(2-nitrophenyl)ethoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate (PubChem CID 100948248) has the molecular formula C57H65N6O14PS and a molecular weight of 1121.22 g/mol. Its IUPAC name is S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[2,2-bis(2-nitrophenyl)ethoxycarbonylamino]-2-oxopyrimidin-1-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-[4-[2,2-bis(2-nitrophenyl)ethoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate
• PubChem CID: 100948248
• Molecular Formula: C57H65N6O14PS
• Molecular Weight: 1121.22 g/mol
• Exact Mass: 1120.40
• IUPAC Name: S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[2,2-bis(2-nitrophenyl)ethoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)OCC(c4ccccc4[N+](=O)[O-])c4ccccc4[N+](=O)[O-])nc3=O)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/C57H65N6O14PS/c1-37(2)61(38(3)4)78(75-36-79-53(64)56(5,6)7)77-49-33-52(76-50(49)35-74-57(39-17-11-10-12-18-39,40-23-27-42(71-8)28-24-40)41-25-29-43(72-9)30-26-41)60-32-31-51(58-54(60)65)59-55(66)73-34-46(44-19-13-15-21-47(44)62(67)68)45-20-14-16-22-48(45)63(69)70/h10-32,37-38,46,49-50,52H,33-36H2,1-9H3,(H,58,59,65,66)/t49-,50+,52+,78?/m0/s1
• InChIKey: UWKUFUSTKCEWLW-PXAOHNALSA-N
• XLogP: 11.76
• TPSA: 235.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.22
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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-[4-[2,2-bis(2-nitrophenyl)ethoxycarbonylamino]-2-oxopyrimidin-1-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-[4-[2,2-bis(2-nitrophenyl)ethoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate (CID 100948248) is S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[2,2-bis(2-nitrophenyl)ethoxycarbonylamino]-2-oxopyrimidin-1-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-[4-[2,2-bis(2-nitrophenyl)ethoxycarbonylamino]-2-oxopyrimidin-1-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-[4-[2,2-bis(2-nitrophenyl)ethoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)OCC(c4ccccc4[N+](=O)[O-])c4ccccc4[N+](=O)[O-])nc3=O)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-[4-[2,2-bis(2-nitrophenyl)ethoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate?

The InChIKey is UWKUFUSTKCEWLW-PXAOHNALSA-N. The full InChI is InChI=1S/C57H65N6O14PS/c1-37(2)61(38(3)4)78(75-36-79-53(64)56(5,6)7)77-49-33-52(76-50(49)35-74-57(39-17-11-10-12-18-39,40-23-27-42(71-8)28-24-40)41-25-29-43(72-9)30-26-41)60-32-31-51(58-54(60)65)59-55(66)73-34-46(44-19-13-15-21-47(44)62(67)68)45-20-14-16-22-48(45)63(69)70/h10-32,37-38,46,49-50,52H,33-36H2,1-9H3,(H,58,59,65,66)/t49-,50+,52+,78?/m0/s1.

What are the key properties of S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[2,2-bis(2-nitrophenyl)ethoxycarbonylamino]-2-oxopyrimidin-1-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-[4-[2,2-bis(2-nitrophenyl)ethoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate has a molecular weight of 1121.22 g/mol, XLogP of 11.76, 24 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[2,2-bis(2-nitrophenyl)ethoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 100948248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).