[(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate

C6H14O12P2 — CID 139025284

IUPAC[(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1OC(O)([13CH2]OP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1/i2+1
InChIKeyRNBGYGVWRKECFJ-BORCATHGSA-N
MW341.11 g/mol
LogP-2.99
Rot. Bonds6

About [(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 139025284) has the molecular formula C6H14O12P2 and a molecular weight of 341.11 g/mol. Its IUPAC name is [(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID139025284
Molecular FormulaC6H14O12P2
Molecular Weight341.11 g/mol
Exact Mass341.00
IUPAC Name[(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1OC(O)([13CH2]OP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1/i2+1
InChIKeyRNBGYGVWRKECFJ-BORCATHGSA-N
XLogP-2.99
TPSA203.44 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.11
LogP ≤ 5-2.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57324830
[(2R,3R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 24802142
[2,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 91461260
[(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
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
(3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)oxolane-2-carboxylic acid
CID 56627390
[(2R,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2,3,4-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 163189866
[(3S,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate
CID 146036935
[(2S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 5460366

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate (CID 139025284) is [(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@H]1OC(O)([13CH2]OP(=O)(O)O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is RNBGYGVWRKECFJ-BORCATHGSA-N. The full InChI is InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1/i2+1.
What are the key properties of [(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 341.11 g/mol, XLogP of -2.99, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 139025284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).