calcium [(2R,3S)-2-ethynyl-3,5-dihydroxyoxolan-2-yl]methyl phosphate

C7H9CaO7P — CID 154720211

IUPACcalcium [(2R,3S)-2-ethynyl-3,5-dihydroxyoxolan-2-yl]methyl phosphate
SMILESC#C[C@]1(COP(=O)([O-])[O-])OC(O)C[C@@H]1O.[Ca+2]
InChIInChI=1S/C7H11O7P.Ca/c1-2-7(4-13-15(10,11)12)5(8)3-6(9)14-7;/h1,5-6,8-9H,3-4H2,(H2,10,11,12);/q;+2/p-2/t5-,6?,7+;/m0./s1
InChIKeyJXUGYWIEHLMAEW-CAYNQFBISA-L
MW276.19 g/mol
LogP-3.08
Rot. Bonds3

About calcium [(2R,3S)-2-ethynyl-3,5-dihydroxyoxolan-2-yl]methyl phosphate

calcium [(2R,3S)-2-ethynyl-3,5-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 154720211) has the molecular formula C7H9CaO7P and a molecular weight of 276.19 g/mol. Its IUPAC name is calcium [(2R,3S)-2-ethynyl-3,5-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Namecalcium [(2R,3S)-2-ethynyl-3,5-dihydroxyoxolan-2-yl]methyl phosphate
PubChem CID154720211
Molecular FormulaC7H9CaO7P
Molecular Weight276.19 g/mol
Exact Mass275.97
IUPAC Namecalcium [(2R,3S)-2-ethynyl-3,5-dihydroxyoxolan-2-yl]methyl phosphate
SMILESC#C[C@]1(COP(=O)([O-])[O-])OC(O)C[C@@H]1O.[Ca+2]
InChIInChI=1S/C7H11O7P.Ca/c1-2-7(4-13-15(10,11)12)5(8)3-6(9)14-7;/h1,5-6,8-9H,3-4H2,(H2,10,11,12);/q;+2/p-2/t5-,6?,7+;/m0./s1
InChIKeyJXUGYWIEHLMAEW-CAYNQFBISA-L
XLogP-3.08
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 5-3.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate
CID 164835779
tetraazanium;[[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 140691995
[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 142797271
[(2R)-2,3,4-trihydroxy-6-methyloxan-2-yl]methyl phosphate
CID 135053951
[[[(2S,5S)-2-fluoro-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 59905592
[[(2R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118392969
[(2S,3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl phosphate
CID 90657230
[(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate
CID 135053793
[(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
[[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 91126731
[[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123855611

Frequently Asked Questions

What is the IUPAC name of calcium [(2R,3S)-2-ethynyl-3,5-dihydroxyoxolan-2-yl]methyl phosphate?
The IUPAC name of calcium [(2R,3S)-2-ethynyl-3,5-dihydroxyoxolan-2-yl]methyl phosphate (CID 154720211) is calcium [(2R,3S)-2-ethynyl-3,5-dihydroxyoxolan-2-yl]methyl phosphate.
What is the SMILES notation for calcium [(2R,3S)-2-ethynyl-3,5-dihydroxyoxolan-2-yl]methyl phosphate?
The canonical SMILES for calcium [(2R,3S)-2-ethynyl-3,5-dihydroxyoxolan-2-yl]methyl phosphate is C#C[C@]1(COP(=O)([O-])[O-])OC(O)C[C@@H]1O.[Ca+2].
What is the InChIKey of calcium [(2R,3S)-2-ethynyl-3,5-dihydroxyoxolan-2-yl]methyl phosphate?
The InChIKey is JXUGYWIEHLMAEW-CAYNQFBISA-L. The full InChI is InChI=1S/C7H11O7P.Ca/c1-2-7(4-13-15(10,11)12)5(8)3-6(9)14-7;/h1,5-6,8-9H,3-4H2,(H2,10,11,12);/q;+2/p-2/t5-,6?,7+;/m0./s1.
What are the key properties of calcium [(2R,3S)-2-ethynyl-3,5-dihydroxyoxolan-2-yl]methyl phosphate?
calcium [(2R,3S)-2-ethynyl-3,5-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 276.19 g/mol, XLogP of -3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium [(2R,3S)-2-ethynyl-3,5-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 154720211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).