[(3S,5S)-3,5,6-trihydroxy-6-methyloxan-2-yl] dihydrogen phosphate

C6H13O8P — CID 11608448

IUPAC[(3S,5S)-3,5,6-trihydroxy-6-methyloxan-2-yl] dihydrogen phosphate
SMILESCC1(O)OC(OP(=O)(O)O)[C@@H](O)C[C@@H]1O
InChIInChI=1S/C6H13O8P/c1-6(9)4(8)2-3(7)5(13-6)14-15(10,11)12/h3-5,7-9H,2H2,1H3,(H2,10,11,12)/t3-,4-,5?,6?/m0/s1
InChIKeyKEHBMAMYUSTNPM-LRUBVUKESA-N
MW244.14 g/mol
LogP-1.73
Rot. Bonds2

About [(3S,5S)-3,5,6-trihydroxy-6-methyloxan-2-yl] dihydrogen phosphate

[(3S,5S)-3,5,6-trihydroxy-6-methyloxan-2-yl] dihydrogen phosphate (PubChem CID 11608448) has the molecular formula C6H13O8P and a molecular weight of 244.14 g/mol. Its IUPAC name is [(3S,5S)-3,5,6-trihydroxy-6-methyloxan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3S,5S)-3,5,6-trihydroxy-6-methyloxan-2-yl] dihydrogen phosphate
PubChem CID11608448
Molecular FormulaC6H13O8P
Molecular Weight244.14 g/mol
Exact Mass244.03
IUPAC Name[(3S,5S)-3,5,6-trihydroxy-6-methyloxan-2-yl] dihydrogen phosphate
SMILESCC1(O)OC(OP(=O)(O)O)[C@@H](O)C[C@@H]1O
InChIInChI=1S/C6H13O8P/c1-6(9)4(8)2-3(7)5(13-6)14-15(10,11)12/h3-5,7-9H,2H2,1H3,(H2,10,11,12)/t3-,4-,5?,6?/m0/s1
InChIKeyKEHBMAMYUSTNPM-LRUBVUKESA-N
XLogP-1.73
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 5-1.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3,5,6-trihydroxy-6-methyloxan-2-yl] dihydrogen phosphate?
The IUPAC name of [(3S,5S)-3,5,6-trihydroxy-6-methyloxan-2-yl] dihydrogen phosphate (CID 11608448) is [(3S,5S)-3,5,6-trihydroxy-6-methyloxan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(3S,5S)-3,5,6-trihydroxy-6-methyloxan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(3S,5S)-3,5,6-trihydroxy-6-methyloxan-2-yl] dihydrogen phosphate is CC1(O)OC(OP(=O)(O)O)[C@@H](O)C[C@@H]1O.
What is the InChIKey of [(3S,5S)-3,5,6-trihydroxy-6-methyloxan-2-yl] dihydrogen phosphate?
The InChIKey is KEHBMAMYUSTNPM-LRUBVUKESA-N. The full InChI is InChI=1S/C6H13O8P/c1-6(9)4(8)2-3(7)5(13-6)14-15(10,11)12/h3-5,7-9H,2H2,1H3,(H2,10,11,12)/t3-,4-,5?,6?/m0/s1.
What are the key properties of [(3S,5S)-3,5,6-trihydroxy-6-methyloxan-2-yl] dihydrogen phosphate?
[(3S,5S)-3,5,6-trihydroxy-6-methyloxan-2-yl] dihydrogen phosphate has a molecular weight of 244.14 g/mol, XLogP of -1.73, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3,5,6-trihydroxy-6-methyloxan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 11608448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).