[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C12H16NO12P3S2 — CID 121403807

About [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 121403807) has the molecular formula C12H16NO12P3S2 and a molecular weight of 523.31 g/mol. Its IUPAC name is [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• PubChem CID: 121403807
• Molecular Formula: C12H16NO12P3S2
• Molecular Weight: 523.31 g/mol
• Exact Mass: 522.93
• IUPAC Name: [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc3ccsc3c2=S)C[C@H]1O
• InChI: InChI=1S/C12H16NO12P3S2/c14-8-5-10(13-3-1-7-2-4-30-11(7)12(13)29)23-9(8)6-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-4,8-10,14H,5-6H2,(H,18,19)(H,20,21)(H2,15,16,17)/t8-,9-,10-/m1/s1
• InChIKey: DYCHFPNIHWUDHY-OPRDCNLKSA-N
• XLogP: 2.42
• TPSA: 194.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.31
LogP ≤ 5	2.42
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,3R,5R)-3-hydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 121403807) is [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc3ccsc3c2=S)C[C@H]1O.

What is the InChIKey of [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The InChIKey is DYCHFPNIHWUDHY-OPRDCNLKSA-N. The full InChI is InChI=1S/C12H16NO12P3S2/c14-8-5-10(13-3-1-7-2-4-30-11(7)12(13)29)23-9(8)6-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-4,8-10,14H,5-6H2,(H,18,19)(H,20,21)(H2,15,16,17)/t8-,9-,10-/m1/s1.

What are the key properties of [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 523.31 g/mol, XLogP of 2.42, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 121403807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).