[[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-3-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H16NO14P3 — CID 24955113

About [[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-3-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-3-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 24955113) has the molecular formula C10H16NO14P3 and a molecular weight of 467.15 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-3-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-3-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 24955113
• Molecular Formula: C10H16NO14P3
• Molecular Weight: 467.15 g/mol
• Exact Mass: 466.98
• IUPAC Name: [[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-3-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](Oc2cccnc2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C10H16NO14P3/c12-8-7(23-10(9(8)13)22-6-2-1-3-11-4-6)5-21-27(17,18)25-28(19,20)24-26(14,15)16/h1-4,7-10,12-13H,5H2,(H,17,18)(H,19,20)(H2,14,15,16)/t7-,8-,9-,10-/m1/s1
• InChIKey: LMRAZSFXGNSMSB-ZYUZMQFOSA-N
• XLogP: -0.75
• TPSA: 231.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	467.15
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-3-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-3-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 24955113) is [[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-3-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-3-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-3-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](Oc2cccnc2)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-3-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is LMRAZSFXGNSMSB-ZYUZMQFOSA-N. The full InChI is InChI=1S/C10H16NO14P3/c12-8-7(23-10(9(8)13)22-6-2-1-3-11-4-6)5-21-27(17,18)25-28(19,20)24-26(14,15)16/h1-4,7-10,12-13H,5H2,(H,17,18)(H,19,20)(H2,14,15,16)/t7-,8-,9-,10-/m1/s1.

What are the key properties of [[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-3-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-3-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 467.15 g/mol, XLogP of -0.75, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-3-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 24955113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).