[(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

C11H21O12P — CID 10595662

IUPAC[(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
SMILESO=C(COP(=O)(O)O)[C@@H](O)[C@H](O)C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H21O12P/c12-2-7-10(17)11(18)9(16)6(23-7)1-4(13)8(15)5(14)3-22-24(19,20)21/h4,6-13,15-18H,1-3H2,(H2,19,20,21)/t4-,6-,7-,8+,9-,10-,11-/m1/s1
InChIKeyGVNCIWOIOHXQKW-AFUUDCECSA-N
MW376.25 g/mol
LogP-4.38
Rot. Bonds8

About [(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

[(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 (PubChem CID 10595662) has the molecular formula C11H21O12P and a molecular weight of 376.25 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10595662
Molecular FormulaC11H21O12P
Molecular Weight376.25 g/mol
Exact Mass376.08
IUPAC Name[(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
SMILESO=C(COP(=O)(O)O)[C@@H](O)[C@H](O)C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H21O12P/c12-2-7-10(17)11(18)9(16)6(23-7)1-4(13)8(15)5(14)3-22-24(19,20)21/h4,6-13,15-18H,1-3H2,(H2,19,20,21)/t4-,6-,7-,8+,9-,10-,11-/m1/s1
InChIKeyGVNCIWOIOHXQKW-AFUUDCECSA-N
XLogP-4.38
TPSA214.44 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.25
LogP ≤ 5-4.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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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
2-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl dihydrogen phosphate
CID 70363468
[6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 175427199
[(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844445
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
[(2R,6R)-5-acetamido-6-[[[(2R,6S)-6-[[[(2R,6R)-5-acetamido-6-[[[(2R,6S)-6-[[[(2R,6R)-5-acetamido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxan-2-yl]methyl [(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl hydrogen phosphate
CID 59949819
[(3S,6R)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
CID 70905911
(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
(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 70270897
(3S,4R)-3,4,5,6-tetrahydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 54118793
(3S,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]hexanoic acid
CID 71084539
sodium;hydride;[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate
CID 173292543

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is GVNCIWOIOHXQKW-AFUUDCECSA-N. The full InChI is InChI=1S/C11H21O12P/c12-2-7-10(17)11(18)9(16)6(23-7)1-4(13)8(15)5(14)3-22-24(19,20)21/h4,6-13,15-18H,1-3H2,(H2,19,20,21)/t4-,6-,7-,8+,9-,10-,11-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 376.25 g/mol, XLogP of -4.38, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10595662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).