(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate

C12H25O15P — CID 174866109

IUPAC(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
SMILESO=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H13O9P.C6H12O6/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;7-1-2-3(8)4(9)5(10)6(11)12-2/h1,3-6,8-11H,2H2,(H2,12,13,14);2-11H,1H2/t3-,4+,5+,6-;2-,3-,4+,5-,6?/m01/s1
InChIKeyRNFYTJNTXLUEQQ-ORRSWSTOSA-N
MW440.29 g/mol
LogP-6.48
Rot. Bonds8

About (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate

(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate (PubChem CID 174866109) has the molecular formula C12H25O15P and a molecular weight of 440.29 g/mol. Its IUPAC name is (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
PubChem CID174866109
Molecular FormulaC12H25O15P
Molecular Weight440.29 g/mol
Exact Mass440.09
IUPAC Name(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
SMILESO=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H13O9P.C6H12O6/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;7-1-2-3(8)4(9)5(10)6(11)12-2/h1,3-6,8-11H,2H2,(H2,12,13,14);2-11H,1H2/t3-,4+,5+,6-;2-,3-,4+,5-,6?/m01/s1
InChIKeyRNFYTJNTXLUEQQ-ORRSWSTOSA-N
XLogP-6.48
TPSA275.13 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500440.29
LogP ≤ 5-6.48
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 (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417
CID 89401296
CID 89401296
2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 170312997
CID 131881916
CID 131881916
CID 156594754
CID 156594754
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87122434
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87293664
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87871934
(2S,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 172768726
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo(513C)pentyl] dihydrogen phosphate
CID 14029335
[6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 175427199
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
CID 131881918

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate?
The IUPAC name of (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate (CID 174866109) is (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate.
What is the SMILES notation for (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate?
The canonical SMILES for (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate is O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate?
The InChIKey is RNFYTJNTXLUEQQ-ORRSWSTOSA-N. The full InChI is InChI=1S/C6H13O9P.C6H12O6/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;7-1-2-3(8)4(9)5(10)6(11)12-2/h1,3-6,8-11H,2H2,(H2,12,13,14);2-11H,1H2/t3-,4+,5+,6-;2-,3-,4+,5-,6?/m01/s1.
What are the key properties of (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate?
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate has a molecular weight of 440.29 g/mol, XLogP of -6.48, 8 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate is sourced from PubChem (CID 174866109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).