[6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate

C11H21O13P — CID 175427199

IUPAC[6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
SMILESO=C(C(O)C(O)C(O)C(O)COP(=O)(O)O)C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H21O13P/c12-1-4-6(15)9(18)11(24-4)10(19)8(17)7(16)5(14)3(13)2-23-25(20,21)22/h3-9,11-18H,1-2H2,(H2,20,21,22)/t3?,4-,5?,6-,7?,8?,9-,11?/m1/s1
InChIKeySQGDPZWKGOJXHS-HOIYOPHQSA-N
MW392.25 g/mol
LogP-5.41
Rot. Bonds9

About [6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate

[6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate (PubChem CID 175427199) has the molecular formula C11H21O13P and a molecular weight of 392.25 g/mol. Its IUPAC name is [6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
PubChem CID175427199
Molecular FormulaC11H21O13P
Molecular Weight392.25 g/mol
Exact Mass392.07
IUPAC Name[6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
SMILESO=C(C(O)C(O)C(O)C(O)COP(=O)(O)O)C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H21O13P/c12-1-4-6(15)9(18)11(24-4)10(19)8(17)7(16)5(14)3(13)2-23-25(20,21)22/h3-9,11-18H,1-2H2,(H2,20,21,22)/t3?,4-,5?,6-,7?,8?,9-,11?/m1/s1
InChIKeySQGDPZWKGOJXHS-HOIYOPHQSA-N
XLogP-5.41
TPSA234.67 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500392.25
LogP ≤ 5-5.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3,4-trihydroxy-5-oxohexyl] dihydrogen phosphate
CID 175427198
(2R,3R,4R)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxypentan-1-one
CID 69295078
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one
CID 91124474
(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
2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one
CID 174939812
GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT
CID 126960458
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] dihydrogen phosphate
CID 15942876
(2R,3R,4R)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5-tetrahydroxypentan-1-one
CID 142629035
[(3S,4R)-3,4-dihydroxy-2-oxo-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl] dihydrogen phosphate
CID 10595662
[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
CID 135053948
(6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 175056862
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969

Frequently Asked Questions

What is the IUPAC name of [6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate?
The IUPAC name of [6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate (CID 175427199) is [6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate.
What is the SMILES notation for [6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate?
The canonical SMILES for [6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate is O=C(C(O)C(O)C(O)C(O)COP(=O)(O)O)C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of [6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate?
The InChIKey is SQGDPZWKGOJXHS-HOIYOPHQSA-N. The full InChI is InChI=1S/C11H21O13P/c12-1-4-6(15)9(18)11(24-4)10(19)8(17)7(16)5(14)3(13)2-23-25(20,21)22/h3-9,11-18H,1-2H2,(H2,20,21,22)/t3?,4-,5?,6-,7?,8?,9-,11?/m1/s1.
What are the key properties of [6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate?
[6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate has a molecular weight of 392.25 g/mol, XLogP of -5.41, 9 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate is sourced from PubChem (CID 175427199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).