[hydroxy(phosphonooxy)phosphoryl] [(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate

C6H15O15P3 — CID 87772041

IUPAC[hydroxy(phosphonooxy)phosphoryl] [(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H15O15P3/c7-3-1-18-6(10,5(9)4(3)8)2-19-23(14,15)21-24(16,17)20-22(11,12)13/h3-5,7-10H,1-2H2,(H,14,15)(H,16,17)(H2,11,12,13)/t3-,4-,5+,6?/m1/s1
InChIKeyXZRKDXCCBOULBH-VRPWFDPXSA-N
MW420.09 g/mol
LogP-2.87
Rot. Bonds7

About [hydroxy(phosphonooxy)phosphoryl] [(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate

[hydroxy(phosphonooxy)phosphoryl] [(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate (PubChem CID 87772041) has the molecular formula C6H15O15P3 and a molecular weight of 420.09 g/mol. Its IUPAC name is [hydroxy(phosphonooxy)phosphoryl] [(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy(phosphonooxy)phosphoryl] [(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
PubChem CID87772041
Molecular FormulaC6H15O15P3
Molecular Weight420.09 g/mol
Exact Mass419.96
IUPAC Name[hydroxy(phosphonooxy)phosphoryl] [(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H15O15P3/c7-3-1-18-6(10,5(9)4(3)8)2-19-23(14,15)21-24(16,17)20-22(11,12)13/h3-5,7-10H,1-2H2,(H,14,15)(H,16,17)(H2,11,12,13)/t3-,4-,5+,6?/m1/s1
InChIKeyXZRKDXCCBOULBH-VRPWFDPXSA-N
XLogP-2.87
TPSA249.97 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500420.09
LogP ≤ 5-2.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [hydroxy(phosphonooxy)phosphoryl] [(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [hydroxy(phosphonooxy)phosphoryl] [(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate (CID 87772041) is [hydroxy(phosphonooxy)phosphoryl] [(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [hydroxy(phosphonooxy)phosphoryl] [(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [hydroxy(phosphonooxy)phosphoryl] [(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [hydroxy(phosphonooxy)phosphoryl] [(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate?
The InChIKey is XZRKDXCCBOULBH-VRPWFDPXSA-N. The full InChI is InChI=1S/C6H15O15P3/c7-3-1-18-6(10,5(9)4(3)8)2-19-23(14,15)21-24(16,17)20-22(11,12)13/h3-5,7-10H,1-2H2,(H,14,15)(H,16,17)(H2,11,12,13)/t3-,4-,5+,6?/m1/s1.
What are the key properties of [hydroxy(phosphonooxy)phosphoryl] [(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate?
[hydroxy(phosphonooxy)phosphoryl] [(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate has a molecular weight of 420.09 g/mol, XLogP of -2.87, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(phosphonooxy)phosphoryl] [(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 87772041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).