S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-(3,3-dimethylbutanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 3,3-dimethylbutanethioate

C25H41N2O11PS3 — CID 165157416

About S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-(3,3-dimethylbutanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 3,3-dimethylbutanethioate

S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-(3,3-dimethylbutanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 3,3-dimethylbutanethioate (PubChem CID 165157416) has the molecular formula C25H41N2O11PS3 and a molecular weight of 674.79 g/mol. Its IUPAC name is S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-(3,3-dimethylbutanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 3,3-dimethylbutanethioate.

Molecular Properties

• Compound Name: S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-(3,3-dimethylbutanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 3,3-dimethylbutanethioate
• PubChem CID: 165157416
• Molecular Formula: C25H41N2O11PS3
• Molecular Weight: 674.79 g/mol
• Exact Mass: 674.17
• IUPAC Name: S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-(3,3-dimethylbutanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 3,3-dimethylbutanethioate
• SMILES: [2H]C([2H])(OP(=O)(OCCSC(=O)CC(C)(C)C)OCOSC(=O)CC(C)(C)C)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O
• InChI: InChI=1S/C25H41N2O11PS3/c1-23(2,3)12-18(29)41-11-10-34-39(33,36-15-37-42-19(30)13-24(4,5)6)35-14-16-20(31)25(7,32)21(38-16)27-9-8-17(28)26-22(27)40/h8-9,16,20-21,31-32H,10-15H2,1-7H3,(H,26,28,40)/t16-,20+,21-,25?,39?/m1/s1/i14D2
• InChIKey: XVCBWTATFVBMDL-PHGAUJQZSA-N
• XLogP: 4.35
• TPSA: 175.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.79
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-(3,3-dimethylbutanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 3,3-dimethylbutanethioate?

The IUPAC name of S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-(3,3-dimethylbutanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 3,3-dimethylbutanethioate (CID 165157416) is S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-(3,3-dimethylbutanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 3,3-dimethylbutanethioate.

What is the SMILES notation for S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-(3,3-dimethylbutanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 3,3-dimethylbutanethioate?

The canonical SMILES for S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-(3,3-dimethylbutanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 3,3-dimethylbutanethioate is [2H]C([2H])(OP(=O)(OCCSC(=O)CC(C)(C)C)OCOSC(=O)CC(C)(C)C)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.

What is the InChIKey of S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-(3,3-dimethylbutanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 3,3-dimethylbutanethioate?

The InChIKey is XVCBWTATFVBMDL-PHGAUJQZSA-N. The full InChI is InChI=1S/C25H41N2O11PS3/c1-23(2,3)12-18(29)41-11-10-34-39(33,36-15-37-42-19(30)13-24(4,5)6)35-14-16-20(31)25(7,32)21(38-16)27-9-8-17(28)26-22(27)40/h8-9,16,20-21,31-32H,10-15H2,1-7H3,(H,26,28,40)/t16-,20+,21-,25?,39?/m1/s1/i14D2.

What are the key properties of S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-(3,3-dimethylbutanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 3,3-dimethylbutanethioate?

S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-(3,3-dimethylbutanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 3,3-dimethylbutanethioate has a molecular weight of 674.79 g/mol, XLogP of 4.35, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-(3,3-dimethylbutanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 3,3-dimethylbutanethioate is sourced from PubChem (CID 165157416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).