Phosphomycin calcium salt

C3H7CaO4P — CID 45055415

IUPAC—
SMILESCC1OC1P(=O)(O)O.[Ca]
InChIInChI=1S/C3H7O4P.Ca/c1-2-3(7-2)8(4,5)6;/h2-3H,1H3,(H2,4,5,6);
InChIKeyXXIDJCLHAMGLRU-UHFFFAOYSA-N
MW178.14 g/mol
LogP-0.47
Rot. Bonds1

About Phosphomycin calcium salt

Phosphomycin calcium salt (PubChem CID 45055415) has the molecular formula C3H7CaO4P and a molecular weight of 178.14 g/mol.

Molecular Properties

Compound NamePhosphomycin calcium salt
PubChem CID45055415
Molecular FormulaC3H7CaO4P
Molecular Weight178.14 g/mol
Exact Mass177.97
IUPAC Name—
SMILESCC1OC1P(=O)(O)O.[Ca]
InChIInChI=1S/C3H7O4P.Ca/c1-2-3(7-2)8(4,5)6;/h2-3H,1H3,(H2,4,5,6);
InChIKeyXXIDJCLHAMGLRU-UHFFFAOYSA-N
XLogP-0.47
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(3-methyloxiran-2-yl)phosphonic acid
CID 3417
N,N-dimethyl-[(2S,3R)-3-methyloxiran-2-yl]phosphonamidic acid;N-methylmethanamine
CID 173458386
magnesium [(2R,3S)-3-methyloxiran-2-yl]-dioxido-oxo-λ5-phosphane
CID 91617932
[(2S,3R)-3-methyloxirane-2-carbonyl]phosphonic acid
CID 10487243
(2S,3R)-2-diethoxyphosphoryl-3-methyloxirane
CID 163038717
[(1,3-dihydroxy-2-methylpropan-2-yl)amino]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid
CID 161313914
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phosphonic acid
CID 71458097
[[(2R,4S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 164962940
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid
CID 11642921
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] dihydrogen phosphate
CID 14311455
3-(hydroxymethyl)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid
CID 174806147
magnesium (2-methyl-3-phosphonooxan-4-yl)phosphonic acid
CID 18475087

Frequently Asked Questions

What is the IUPAC name of Phosphomycin calcium salt?
The IUPAC name of Phosphomycin calcium salt (CID 45055415) is not available.
What is the SMILES notation for Phosphomycin calcium salt?
The canonical SMILES for Phosphomycin calcium salt is CC1OC1P(=O)(O)O.[Ca].
What is the InChIKey of Phosphomycin calcium salt?
The InChIKey is XXIDJCLHAMGLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7O4P.Ca/c1-2-3(7-2)8(4,5)6;/h2-3H,1H3,(H2,4,5,6);.
What are the key properties of Phosphomycin calcium salt?
Phosphomycin calcium salt has a molecular weight of 178.14 g/mol, XLogP of -0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Phosphomycin calcium salt is sourced from PubChem (CID 45055415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).