(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

C12H25O15P — CID 160529298

IUPAC(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
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13O9P.C6H12O6/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14;7-1-3(9)5(11)6(12)4(10)2-8/h2-7,9-11H,1H2,(H2,12,13,14);1,3-6,8-12H,2H2/t3-,4+,5-,6-;3-,4+,5+,6+/m10/s1
InChIKeyQVHZQKSGJJTXBO-NYRIJBPWSA-N
MW440.29 g/mol
LogP-6.64
Rot. Bonds12

About (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

(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 (PubChem CID 160529298) has the molecular formula C12H25O15P and a molecular weight of 440.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160529298
Molecular FormulaC12H25O15P
Molecular Weight440.29 g/mol
Exact Mass440.09
IUPAC Name(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
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13O9P.C6H12O6/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14;7-1-3(9)5(11)6(12)4(10)2-8/h2-7,9-11H,1H2,(H2,12,13,14);1,3-6,8-12H,2H2/t3-,4+,5-,6-;3-,4+,5+,6+/m10/s1
InChIKeyQVHZQKSGJJTXBO-NYRIJBPWSA-N
XLogP-6.64
TPSA282.97 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500440.29
LogP ≤ 5-6.64
H-Bond Donors ≤ 511
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)-2,3,4,5,6-pentahydroxyhexanal;[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dihydrogen phosphate with MolForge

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Related Compounds

[(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
2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate
CID 135285818
(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid
CID 159752699
[(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate
CID 21155772
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal
CID 175070891
2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 170312997
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(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
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (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?
The InChIKey is QVHZQKSGJJTXBO-NYRIJBPWSA-N. The full InChI is InChI=1S/C6H13O9P.C6H12O6/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14;7-1-3(9)5(11)6(12)4(10)2-8/h2-7,9-11H,1H2,(H2,12,13,14);1,3-6,8-12H,2H2/t3-,4+,5-,6-;3-,4+,5+,6+/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.29 g/mol, XLogP of -6.64, 12 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160529298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).