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

C6H12FO8P — CID 57324830

IUPAC[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@](O)(CF)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12FO8P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,8-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1
InChIKeyBQUNWFWUCJWHIR-ZXXMMSQZSA-N
MW262.13 g/mol
LogP-2.13
Rot. Bonds4

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

[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 57324830) has the molecular formula C6H12FO8P and a molecular weight of 262.13 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID57324830
Molecular FormulaC6H12FO8P
Molecular Weight262.13 g/mol
Exact Mass262.03
IUPAC Name[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@](O)(CF)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12FO8P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,8-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1
InChIKeyBQUNWFWUCJWHIR-ZXXMMSQZSA-N
XLogP-2.13
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.13
LogP ≤ 5-2.13
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)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135053794
[(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 139025284
[(2R,3R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 24802142
O-methylhydroxylamine;[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 67127490
[(2R,3S,4S)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 135075716
[2,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 91461260
(3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)oxolane-2-carboxylic acid
CID 56627390
[(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate
CID 21125049
[(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate
CID 135053793
barium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate
CID 133126663
[(2S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 5460366
[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate
CID 140558629

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4S,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 57324830) is [(2R,3S,4S,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4S,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@H]1O[C@@](O)(CF)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is BQUNWFWUCJWHIR-ZXXMMSQZSA-N. The full InChI is InChI=1S/C6H12FO8P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,8-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 262.13 g/mol, XLogP of -2.13, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 57324830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).