calcium [(2R,3S)-3-methyloxiran-2-yl] phosphate

C3H5CaO5P — CID 141287267

IUPACcalcium [(2R,3S)-3-methyloxiran-2-yl] phosphate
SMILESC[C@@H]1O[C@@H]1OP(=O)([O-])[O-].[Ca+2]
InChIInChI=1S/C3H7O5P.Ca/c1-2-3(7-2)8-9(4,5)6;/h2-3H,1H3,(H2,4,5,6);/q;+2/p-2/t2-,3+;/m0./s1
InChIKeyBQSQFJMWAHMSAX-LJUKVTEVSA-L
MW192.12 g/mol
LogP-1.80
Rot. Bonds2

About calcium [(2R,3S)-3-methyloxiran-2-yl] phosphate

calcium [(2R,3S)-3-methyloxiran-2-yl] phosphate (PubChem CID 141287267) has the molecular formula C3H5CaO5P and a molecular weight of 192.12 g/mol. Its IUPAC name is calcium [(2R,3S)-3-methyloxiran-2-yl] phosphate.

Molecular Properties

Compound Namecalcium [(2R,3S)-3-methyloxiran-2-yl] phosphate
PubChem CID141287267
Molecular FormulaC3H5CaO5P
Molecular Weight192.12 g/mol
Exact Mass191.95
IUPAC Namecalcium [(2R,3S)-3-methyloxiran-2-yl] phosphate
SMILESC[C@@H]1O[C@@H]1OP(=O)([O-])[O-].[Ca+2]
InChIInChI=1S/C3H7O5P.Ca/c1-2-3(7-2)8-9(4,5)6;/h2-3H,1H3,(H2,4,5,6);/q;+2/p-2/t2-,3+;/m0./s1
InChIKeyBQSQFJMWAHMSAX-LJUKVTEVSA-L
XLogP-1.80
TPSA84.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.12
LogP ≤ 5-1.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

disodium;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate
CID 67062860
disodium;[(2R,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate
CID 140523799
[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate
CID 20849130
dodecasodium;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate;hydrate
CID 56845531
hexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate
CID 3048317
magnesium [(2R,3S)-3-methyloxiran-2-yl]-dioxido-oxo-λ5-phosphane
CID 91617932
[(2R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 134692034
disodium;[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 67062915
disodium;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 163203406
trisodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate
CID 169441006
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 23421196
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 25244208

Frequently Asked Questions

What is the IUPAC name of calcium [(2R,3S)-3-methyloxiran-2-yl] phosphate?
The IUPAC name of calcium [(2R,3S)-3-methyloxiran-2-yl] phosphate (CID 141287267) is calcium [(2R,3S)-3-methyloxiran-2-yl] phosphate.
What is the SMILES notation for calcium [(2R,3S)-3-methyloxiran-2-yl] phosphate?
The canonical SMILES for calcium [(2R,3S)-3-methyloxiran-2-yl] phosphate is C[C@@H]1O[C@@H]1OP(=O)([O-])[O-].[Ca+2].
What is the InChIKey of calcium [(2R,3S)-3-methyloxiran-2-yl] phosphate?
The InChIKey is BQSQFJMWAHMSAX-LJUKVTEVSA-L. The full InChI is InChI=1S/C3H7O5P.Ca/c1-2-3(7-2)8-9(4,5)6;/h2-3H,1H3,(H2,4,5,6);/q;+2/p-2/t2-,3+;/m0./s1.
What are the key properties of calcium [(2R,3S)-3-methyloxiran-2-yl] phosphate?
calcium [(2R,3S)-3-methyloxiran-2-yl] phosphate has a molecular weight of 192.12 g/mol, XLogP of -1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium [(2R,3S)-3-methyloxiran-2-yl] phosphate is sourced from PubChem (CID 141287267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).