[(2R,3S,4S)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate

C6H13O8P — CID 135075716

IUPAC[(2R,3S,4S)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
SMILESCC1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H13O8P/c1-6(9)5(8)4(7)3(14-6)2-13-15(10,11)12/h3-5,7-9H,2H2,1H3,(H2,10,11,12)/t3-,4-,5+,6?/m1/s1
InChIKeyDSPVHEHDGNHXBP-VRPWFDPXSA-N
MW244.14 g/mol
LogP-2.08
Rot. Bonds3

About [(2R,3S,4S)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4S)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 135075716) has the molecular formula C6H13O8P and a molecular weight of 244.14 g/mol. Its IUPAC name is [(2R,3S,4S)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
PubChem CID135075716
Molecular FormulaC6H13O8P
Molecular Weight244.14 g/mol
Exact Mass244.03
IUPAC Name[(2R,3S,4S)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
SMILESCC1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H13O8P/c1-6(9)5(8)4(7)3(14-6)2-13-15(10,11)12/h3-5,7-9H,2H2,1H3,(H2,10,11,12)/t3-,4-,5+,6?/m1/s1
InChIKeyDSPVHEHDGNHXBP-VRPWFDPXSA-N
XLogP-2.08
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 5-2.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate
CID 140558629
[(2R,3R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 24802142
[(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135053794
(3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)oxolane-2-carboxylic acid
CID 56627390
[(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 139025284
[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57324830
O-methylhydroxylamine;[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 67127490
[(2S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 5460366
[2,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 91461260
[(2R)-2-hydroxy-2-[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methyloxan-2-yl]ethyl] dihydrogen phosphate
CID 57343992
(2S,4R,5R)-5-(hydroxymethyl)-2-methyloxolane-2,3,4-triol
CID 57267196
sodium;[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)oxolan-2-yl] hydrogen phosphate;hydrate
CID 155802576

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4S)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate (CID 135075716) is [(2R,3S,4S)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4S)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate is CC1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is DSPVHEHDGNHXBP-VRPWFDPXSA-N. The full InChI is InChI=1S/C6H13O8P/c1-6(9)5(8)4(7)3(14-6)2-13-15(10,11)12/h3-5,7-9H,2H2,1H3,(H2,10,11,12)/t3-,4-,5+,6?/m1/s1.
What are the key properties of [(2R,3S,4S)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4S)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 244.14 g/mol, XLogP of -2.08, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135075716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).