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

C6H10O12P2-4 — CID 135053793

IUPAC[(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate
SMILESO=P([O-])([O-])OC[C@H]1OC(O)(COP(=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)/p-4/t3-,4-,5-,6?/m1/s1
InChIKeyRNBGYGVWRKECFJ-JDJSBBGDSA-J
MW336.08 g/mol
LogP-5.51
Rot. Bonds6

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

[(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate (PubChem CID 135053793) has the molecular formula C6H10O12P2-4 and a molecular weight of 336.08 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate
PubChem CID135053793
Molecular FormulaC6H10O12P2-4
Molecular Weight336.08 g/mol
Exact Mass335.97
IUPAC Name[(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate
SMILESO=P([O-])([O-])OC[C@H]1OC(O)(COP(=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)/p-4/t3-,4-,5-,6?/m1/s1
InChIKeyRNBGYGVWRKECFJ-JDJSBBGDSA-J
XLogP-5.51
TPSA214.76 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.08
LogP ≤ 5-5.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate
CID 21125049
[(3S,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate
CID 146036935
barium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate
CID 133126663
[(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,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
[(2S,3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl phosphate
CID 90657230
[(2R)-2,3,4-trihydroxy-6-methyloxan-2-yl]methyl phosphate
CID 135053951
O-methylhydroxylamine;[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 67127490
[2,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 91461260
[(2R,3S,4R)-3,4,5-trihydroxy(413C)oxolan-2-yl]methyl phosphate
CID 24794356

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate?
The IUPAC name of [(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate (CID 135053793) is [(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate.
What is the SMILES notation for [(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate?
The canonical SMILES for [(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate is O=P([O-])([O-])OC[C@H]1OC(O)(COP(=O)([O-])[O-])[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate?
The InChIKey is RNBGYGVWRKECFJ-JDJSBBGDSA-J. 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)/p-4/t3-,4-,5-,6?/m1/s1.
What are the key properties of [(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate?
[(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate has a molecular weight of 336.08 g/mol, XLogP of -5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate is sourced from PubChem (CID 135053793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).