S-[2-[[(2R,3R,4R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C26H40N3O9PS3 — CID 46872255

About S-[2-[[(2R,3R,4R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[(2R,3R,4R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 46872255) has the molecular formula C26H40N3O9PS3 and a molecular weight of 665.79 g/mol. Its IUPAC name is S-[2-[[(2R,3R,4R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,3R,4R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• PubChem CID: 46872255
• Molecular Formula: C26H40N3O9PS3
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.17
• IUPAC Name: S-[2-[[(2R,3R,4R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• SMILES: CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1OC(c2scc3c(N)ncnc23)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C26H40N3O9PS3/c1-24(2,3)22(31)40-10-8-35-39(34,36-9-11-41-23(32)25(4,5)6)37-12-16-19(30)26(7,33)20(38-16)18-17-15(13-42-18)21(27)29-14-28-17/h13-14,16,19-20,30,33H,8-12H2,1-7H3,(H2,27,28,29)/t16-,19-,20?,26-/m1/s1
• InChIKey: XFNBCBZEIRHODP-YXYOPZHYSA-N
• XLogP: 4.59
• TPSA: 180.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	4.59
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R,3R,4R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(2R,3R,4R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 46872255) is S-[2-[[(2R,3R,4R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[(2R,3R,4R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[(2R,3R,4R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1OC(c2scc3c(N)ncnc23)[C@](C)(O)[C@@H]1O.

What is the InChIKey of S-[2-[[(2R,3R,4R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The InChIKey is XFNBCBZEIRHODP-YXYOPZHYSA-N. The full InChI is InChI=1S/C26H40N3O9PS3/c1-24(2,3)22(31)40-10-8-35-39(34,36-9-11-41-23(32)25(4,5)6)37-12-16-19(30)26(7,33)20(38-16)18-17-15(13-42-18)21(27)29-14-28-17/h13-14,16,19-20,30,33H,8-12H2,1-7H3,(H2,27,28,29)/t16-,19-,20?,26-/m1/s1.

What are the key properties of S-[2-[[(2R,3R,4R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

S-[2-[[(2R,3R,4R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 665.79 g/mol, XLogP of 4.59, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,3R,4R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 46872255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).