[hydroxy-[[(2R,5R)-3-hydroxy-5-(2-methyl-4-sulfanylidenethieno[3,2-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C13H18NO12P3S2 — CID 146330391

About [hydroxy-[[(2R,5R)-3-hydroxy-5-(2-methyl-4-sulfanylidenethieno[3,2-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[(2R,5R)-3-hydroxy-5-(2-methyl-4-sulfanylidenethieno[3,2-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 146330391) has the molecular formula C13H18NO12P3S2 and a molecular weight of 537.34 g/mol. Its IUPAC name is [hydroxy-[[(2R,5R)-3-hydroxy-5-(2-methyl-4-sulfanylidenethieno[3,2-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [hydroxy-[[(2R,5R)-3-hydroxy-5-(2-methyl-4-sulfanylidenethieno[3,2-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• PubChem CID: 146330391
• Molecular Formula: C13H18NO12P3S2
• Molecular Weight: 537.34 g/mol
• Exact Mass: 536.95
• IUPAC Name: [hydroxy-[[(2R,5R)-3-hydroxy-5-(2-methyl-4-sulfanylidenethieno[3,2-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1cc2c(=S)n([C@H]3CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)ccc2s1
• InChI: InChI=1S/C13H18NO12P3S2/c1-7-4-8-11(31-7)2-3-14(13(8)30)12-5-9(15)10(24-12)6-23-28(19,20)26-29(21,22)25-27(16,17)18/h2-4,9-10,12,15H,5-6H2,1H3,(H,19,20)(H,21,22)(H2,16,17,18)/t9?,10-,12-/m1/s1
• InChIKey: ZTLVXKARLZXMRQ-GTFYECCDSA-N
• XLogP: 2.73
• TPSA: 194.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.34
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2R,5R)-3-hydroxy-5-(2-methyl-4-sulfanylidenethieno[3,2-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [hydroxy-[[(2R,5R)-3-hydroxy-5-(2-methyl-4-sulfanylidenethieno[3,2-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 146330391) is [hydroxy-[[(2R,5R)-3-hydroxy-5-(2-methyl-4-sulfanylidenethieno[3,2-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [hydroxy-[[(2R,5R)-3-hydroxy-5-(2-methyl-4-sulfanylidenethieno[3,2-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [hydroxy-[[(2R,5R)-3-hydroxy-5-(2-methyl-4-sulfanylidenethieno[3,2-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is Cc1cc2c(=S)n([C@H]3CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)ccc2s1.

What is the InChIKey of [hydroxy-[[(2R,5R)-3-hydroxy-5-(2-methyl-4-sulfanylidenethieno[3,2-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The InChIKey is ZTLVXKARLZXMRQ-GTFYECCDSA-N. The full InChI is InChI=1S/C13H18NO12P3S2/c1-7-4-8-11(31-7)2-3-14(13(8)30)12-5-9(15)10(24-12)6-23-28(19,20)26-29(21,22)25-27(16,17)18/h2-4,9-10,12,15H,5-6H2,1H3,(H,19,20)(H,21,22)(H2,16,17,18)/t9?,10-,12-/m1/s1.

What are the key properties of [hydroxy-[[(2R,5R)-3-hydroxy-5-(2-methyl-4-sulfanylidenethieno[3,2-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

[hydroxy-[[(2R,5R)-3-hydroxy-5-(2-methyl-4-sulfanylidenethieno[3,2-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 537.34 g/mol, XLogP of 2.73, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[[(2R,5R)-3-hydroxy-5-(2-methyl-4-sulfanylidenethieno[3,2-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 146330391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).