[(3S,4S)-3,4,6-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate

C6H13O9P — CID 11701641

IUPAC[(3S,4S)-3,4,6-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC1OC(O)(CO)C[C@H](O)[C@@H]1O
InChIInChI=1S/C6H13O9P/c7-2-6(10)1-3(8)4(9)5(14-6)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5?,6?/m0/s1
InChIKeyYJVBVGBIVGDIAY-LRUBVUKESA-N
MW260.14 g/mol
LogP-2.76
Rot. Bonds3

About [(3S,4S)-3,4,6-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate

[(3S,4S)-3,4,6-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate (PubChem CID 11701641) has the molecular formula C6H13O9P and a molecular weight of 260.14 g/mol. Its IUPAC name is [(3S,4S)-3,4,6-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3S,4S)-3,4,6-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
PubChem CID11701641
Molecular FormulaC6H13O9P
Molecular Weight260.14 g/mol
Exact Mass260.03
IUPAC Name[(3S,4S)-3,4,6-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC1OC(O)(CO)C[C@H](O)[C@@H]1O
InChIInChI=1S/C6H13O9P/c7-2-6(10)1-3(8)4(9)5(14-6)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5?,6?/m0/s1
InChIKeyYJVBVGBIVGDIAY-LRUBVUKESA-N
XLogP-2.76
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.14
LogP ≤ 5-2.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5R)-2,5-bis(hydroxymethyl)oxolane-2,4-diol
CID 89126678
(2R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,4-diol
CID 131201868
[(3S,5S)-3,5,6-trihydroxy-6-methyloxan-2-yl] dihydrogen phosphate
CID 11608448
2,4,5-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid
CID 14380869
[(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate
CID 15886560
[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 134857855
[(2S,3S,4R,5R)-5-hydroxy-2-(hydroxymethyl)-2,3-diphosphonooxyoxan-4-yl] dihydrogen phosphate
CID 21365861
[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 58434201
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 12773693
[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 67794900
(2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate
CID 477
[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 11762822

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4,6-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate?
The IUPAC name of [(3S,4S)-3,4,6-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate (CID 11701641) is [(3S,4S)-3,4,6-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(3S,4S)-3,4,6-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(3S,4S)-3,4,6-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate is O=P(O)(O)OC1OC(O)(CO)C[C@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4S)-3,4,6-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate?
The InChIKey is YJVBVGBIVGDIAY-LRUBVUKESA-N. The full InChI is InChI=1S/C6H13O9P/c7-2-6(10)1-3(8)4(9)5(14-6)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5?,6?/m0/s1.
What are the key properties of [(3S,4S)-3,4,6-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate?
[(3S,4S)-3,4,6-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate has a molecular weight of 260.14 g/mol, XLogP of -2.76, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4,6-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 11701641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).