calcium;hydride;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid

C5H12CaN2O7P2 — CID 173032370

IUPACcalcium;hydride;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid
SMILESO=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H10N2O7P2.Ca.2H/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;;;/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);;;/q;+2;2*-1
InChIKeyMIGQSIJRPVDJPF-UHFFFAOYSA-N
MW314.18 g/mol
LogP-1.27
Rot. Bonds4

About calcium;hydride;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid

calcium;hydride;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid (PubChem CID 173032370) has the molecular formula C5H12CaN2O7P2 and a molecular weight of 314.18 g/mol. Its IUPAC name is calcium;hydride;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid.

Molecular Properties

Compound Namecalcium;hydride;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid
PubChem CID173032370
Molecular FormulaC5H12CaN2O7P2
Molecular Weight314.18 g/mol
Exact Mass313.97
IUPAC Namecalcium;hydride;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid
SMILESO=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H10N2O7P2.Ca.2H/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;;;/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);;;/q;+2;2*-1
InChIKeyMIGQSIJRPVDJPF-UHFFFAOYSA-N
XLogP-1.27
TPSA153.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 5-1.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

disodium;(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphonic acid;tetrahydrate
CID 21123000
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid
CID 87919746
3-imidazol-1-yl-2,2-dimethylpropanoic acid
CID 59815669
1-[3-imidazol-1-yl-2,2-bis(imidazol-1-ylmethyl)propyl]imidazole;pentahydrate
CID 139144958
phosphoric acid;1-propylimidazole
CID 159096406
1-imidazol-1-yl-2,3-dimethylbutan-2-ol
CID 114447498
1-(2,2,2-trifluoroethyl)imidazole
CID 13288518
[2-imidazol-1-yl-1-(4-nitrooxybutanoyloxy)-1-phosphonoethyl]phosphonic acid
CID 10309726
2-cyclopropyl-3-imidazol-1-yl-2-(methylamino)propanoic acid
CID 63919889
1-imidazol-1-yl-2-methyl-4-phenylbutan-2-ol
CID 22762802
1-imidazol-1-yl-N,N,2-trimethylpropan-2-amine
CID 3062753
imidazol-1-yl(methyl)phosphinic acid
CID 59000467

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid?
The IUPAC name of calcium;hydride;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid (CID 173032370) is calcium;hydride;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid.
What is the SMILES notation for calcium;hydride;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid?
The canonical SMILES for calcium;hydride;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid is O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid?
The InChIKey is MIGQSIJRPVDJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O7P2.Ca.2H/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;;;/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid?
calcium;hydride;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid has a molecular weight of 314.18 g/mol, XLogP of -1.27, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid is sourced from PubChem (CID 173032370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).