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

C53H66N5O14PS — CID 10558056

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

S-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 10558056) has the molecular formula C53H66N5O14PS and a molecular weight of 1060.17 g/mol. Its IUPAC name is S-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
• PubChem CID: 10558056
• Molecular Formula: C53H66N5O14PS
• Molecular Weight: 1060.17 g/mol
• Exact Mass: 1059.41
• IUPAC Name: S-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)OCc4cc(OC)c(OC)cc4[N+](=O)[O-])nc3=O)C[C@@H]2OP(OCCSC(=O)C(C)(C)C)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C53H66N5O14PS/c1-34(2)57(35(3)4)73(70-27-28-74-49(59)52(5,6)7)72-45-31-48(56-26-25-47(54-50(56)60)55-51(61)68-32-36-29-43(66-10)44(67-11)30-42(36)58(62)63)71-46(45)33-69-53(37-15-13-12-14-16-37,38-17-21-40(64-8)22-18-38)39-19-23-41(65-9)24-20-39/h12-26,29-30,34-35,45-46,48H,27-28,31-33H2,1-11H3,(H,54,55,60,61)/t45-,46+,48+,73?/m0/s1
• InChIKey: RWRLMRGALSKOLE-SFQRVNDISA-N
• XLogP: 10.28
• TPSA: 210.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.17
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate (CID 10558056) is S-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)OCc4cc(OC)c(OC)cc4[N+](=O)[O-])nc3=O)C[C@@H]2OP(OCCSC(=O)C(C)(C)C)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of S-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate?

The InChIKey is RWRLMRGALSKOLE-SFQRVNDISA-N. The full InChI is InChI=1S/C53H66N5O14PS/c1-34(2)57(35(3)4)73(70-27-28-74-49(59)52(5,6)7)72-45-31-48(56-26-25-47(54-50(56)60)55-51(61)68-32-36-29-43(66-10)44(67-11)30-42(36)58(62)63)71-46(45)33-69-53(37-15-13-12-14-16-37,38-17-21-40(64-8)22-18-38)39-19-23-41(65-9)24-20-39/h12-26,29-30,34-35,45-46,48H,27-28,31-33H2,1-11H3,(H,54,55,60,61)/t45-,46+,48+,73?/m0/s1.

What are the key properties of S-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate?

S-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 1060.17 g/mol, XLogP of 10.28, 24 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 10558056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).