[(2S,3S,5R,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate

C6H13O10P — CID 18723939

IUPAC[(2S,3S,5R,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate
SMILESO=P(O)(O)OC1(O)[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H13O10P/c7-1-2(8)4(10)6(12,5(11)3(1)9)16-17(13,14)15/h1-5,7-12H,(H2,13,14,15)/t1?,2-,3+,4-,5-,6?/m0/s1
InChIKeyAIELWUKBFWXDLR-LXOASSSBSA-N
MW276.13 g/mol
LogP-4.40
Rot. Bonds2

About [(2S,3S,5R,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate

[(2S,3S,5R,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate (PubChem CID 18723939) has the molecular formula C6H13O10P and a molecular weight of 276.13 g/mol. Its IUPAC name is [(2S,3S,5R,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3S,5R,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate
PubChem CID18723939
Molecular FormulaC6H13O10P
Molecular Weight276.13 g/mol
Exact Mass276.02
IUPAC Name[(2S,3S,5R,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate
SMILESO=P(O)(O)OC1(O)[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H13O10P/c7-1-2(8)4(10)6(12,5(11)3(1)9)16-17(13,14)15/h1-5,7-12H,(H2,13,14,15)/t1?,2-,3+,4-,5-,6?/m0/s1
InChIKeyAIELWUKBFWXDLR-LXOASSSBSA-N
XLogP-4.40
TPSA188.14 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.13
LogP ≤ 5-4.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S,3S,5R,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate?
The IUPAC name of [(2S,3S,5R,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate (CID 18723939) is [(2S,3S,5R,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3S,5R,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate?
The canonical SMILES for [(2S,3S,5R,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate is O=P(O)(O)OC1(O)[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,5R,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate?
The InChIKey is AIELWUKBFWXDLR-LXOASSSBSA-N. The full InChI is InChI=1S/C6H13O10P/c7-1-2(8)4(10)6(12,5(11)3(1)9)16-17(13,14)15/h1-5,7-12H,(H2,13,14,15)/t1?,2-,3+,4-,5-,6?/m0/s1.
What are the key properties of [(2S,3S,5R,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate?
[(2S,3S,5R,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate has a molecular weight of 276.13 g/mol, XLogP of -4.40, 2 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 18723939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).