[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C50H50N7O12PS2 — CID 101040279

About [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 101040279) has the molecular formula C50H50N7O12PS2 and a molecular weight of 1036.09 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
• PubChem CID: 101040279
• Molecular Formula: C50H50N7O12PS2
• Molecular Weight: 1036.09 g/mol
• Exact Mass: 1035.27
• IUPAC Name: [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(=S)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C50H50N7O12PS2/c1-30-25-56(49(61)55-47(30)59)42-23-38(66-31(2)58)41(68-42)27-65-70(71,72)69-39-24-43(57-29-53-44-45(51-28-52-46(44)57)54-48(60)32-11-7-5-8-12-32)67-40(39)26-64-50(33-13-9-6-10-14-33,34-15-19-36(62-3)20-16-34)35-17-21-37(63-4)22-18-35/h5-22,25,28-29,38-43H,23-24,26-27H2,1-4H3,(H,71,72)(H,55,59,61)(H,51,52,54,60)/t38-,39-,40+,41+,42+,43+/m0/s1
• InChIKey: QCFVDQYEDUEHQF-JXJYPIDXSA-N
• XLogP: 7.03
• TPSA: 218.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.09
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?

The IUPAC name of [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 101040279) is [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?

The canonical SMILES for [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(=S)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?

The InChIKey is QCFVDQYEDUEHQF-JXJYPIDXSA-N. The full InChI is InChI=1S/C50H50N7O12PS2/c1-30-25-56(49(61)55-47(30)59)42-23-38(66-31(2)58)41(68-42)27-65-70(71,72)69-39-24-43(57-29-53-44-45(51-28-52-46(44)57)54-48(60)32-11-7-5-8-12-32)67-40(39)26-64-50(33-13-9-6-10-14-33,34-15-19-36(62-3)20-16-34)35-17-21-37(63-4)22-18-35/h5-22,25,28-29,38-43H,23-24,26-27H2,1-4H3,(H,71,72)(H,55,59,61)(H,51,52,54,60)/t38-,39-,40+,41+,42+,43+/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?

[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 1036.09 g/mol, XLogP of 7.03, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 101040279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).