[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen phosphate

C12H23O14P — CID 87912577

IUPAC[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen phosphate
SMILESO=C[C@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H23O14P/c13-1-5(16)9(19)11(21)7(18)4-25-27(23,24)26-8(3-15)12(22)10(20)6(17)2-14/h1,3,5-12,14,16-22H,2,4H2,(H,23,24)/t5-,6+,7+,8-,9+,10+,11+,12+/m0/s1
InChIKeyMJBYRJIQBDQRMP-WQOUGCNASA-N
MW422.28 g/mol
LogP-5.59
Rot. Bonds14

About [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen phosphate

[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen phosphate (PubChem CID 87912577) has the molecular formula C12H23O14P and a molecular weight of 422.28 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen phosphate
PubChem CID87912577
Molecular FormulaC12H23O14P
Molecular Weight422.28 g/mol
Exact Mass422.08
IUPAC Name[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen phosphate
SMILESO=C[C@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H23O14P/c13-1-5(16)9(19)11(21)7(18)4-25-27(23,24)26-8(3-15)12(22)10(20)6(17)2-14/h1,3,5-12,14,16-22H,2,4H2,(H,23,24)/t5-,6+,7+,8-,9+,10+,11+,12+/m0/s1
InChIKeyMJBYRJIQBDQRMP-WQOUGCNASA-N
XLogP-5.59
TPSA251.74 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500422.28
LogP ≤ 5-5.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen phosphate with MolForge

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Related Compounds

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dihydrogen phosphate
CID 160529298
2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 170312997
ethyl [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen phosphate
CID 142806932
(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid
CID 159752699
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417
2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 175010612
2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate
CID 135285818
CID 89401296
CID 89401296
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal
CID 175070891
[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate
CID 91851104
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen phosphate (CID 87912577) is [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen phosphate is O=C[C@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen phosphate?
The InChIKey is MJBYRJIQBDQRMP-WQOUGCNASA-N. The full InChI is InChI=1S/C12H23O14P/c13-1-5(16)9(19)11(21)7(18)4-25-27(23,24)26-8(3-15)12(22)10(20)6(17)2-14/h1,3,5-12,14,16-22H,2,4H2,(H,23,24)/t5-,6+,7+,8-,9+,10+,11+,12+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen phosphate?
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen phosphate has a molecular weight of 422.28 g/mol, XLogP of -5.59, 14 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen phosphate is sourced from PubChem (CID 87912577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).