calcium;azane;[carboxyoxy(hydroxy)phosphoryl] hydrogen carbonate;hydride

C2H14CaN3O8P — CID 174320503

IUPACcalcium;azane;[carboxyoxy(hydroxy)phosphoryl] hydrogen carbonate;hydride
SMILESN.N.N.O=C(O)OP(=O)(O)OC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C2H3O8P.Ca.3H3N.2H/c3-1(4)9-11(7,8)10-2(5)6;;;;;;/h(H,3,4)(H,5,6)(H,7,8);;3*1H3;;/q;+2;;;;2*-1
InChIKeyNKVJFFRLLFFATC-UHFFFAOYSA-N
MW279.20 g/mol
LogP0.81
Rot. Bonds2

About calcium;azane;[carboxyoxy(hydroxy)phosphoryl] hydrogen carbonate;hydride

calcium;azane;[carboxyoxy(hydroxy)phosphoryl] hydrogen carbonate;hydride (PubChem CID 174320503) has the molecular formula C2H14CaN3O8P and a molecular weight of 279.20 g/mol. Its IUPAC name is calcium;azane;[carboxyoxy(hydroxy)phosphoryl] hydrogen carbonate;hydride.

Molecular Properties

Compound Namecalcium;azane;[carboxyoxy(hydroxy)phosphoryl] hydrogen carbonate;hydride
PubChem CID174320503
Molecular FormulaC2H14CaN3O8P
Molecular Weight279.20 g/mol
Exact Mass279.01
IUPAC Namecalcium;azane;[carboxyoxy(hydroxy)phosphoryl] hydrogen carbonate;hydride
SMILESN.N.N.O=C(O)OP(=O)(O)OC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C2H3O8P.Ca.3H3N.2H/c3-1(4)9-11(7,8)10-2(5)6;;;;;;/h(H,3,4)(H,5,6)(H,7,8);;3*1H3;;/q;+2;;;;2*-1
InChIKeyNKVJFFRLLFFATC-UHFFFAOYSA-N
XLogP0.81
TPSA235.36 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.20
LogP ≤ 50.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

calcium;hydride;[hydroxy(phosphonooxy)phosphoryl] hydrogen carbonate
CID 174664058
dicalcium;hydride;phosphono hydrogen carbonate
CID 173003816
dilithium;hydride;phosphono hydrogen carbonate
CID 174596841
potassium;sodium;hydride;phosphono hydrogen carbonate
CID 174050740
trisodium;hydride;phosphono hydrogen carbonate;dodecahydrate
CID 175560096
sodium;hydride;2-[hydroxy(oxalooxy)phosphoryl]oxy-2-oxoacetic acid
CID 175451880
calcium;azane;hydride;phosphoric acid
CID 174906772
pentacalcium;carbonic acid;hydride;phosphoric acid;dihydrate
CID 174918708
hexacalcium;diphosphono carbonate;hydride
CID 173199692
undecacalcium;hydride;phosphoric acid
CID 173326872
potassium;hydride;phosphono hydrogen carbonate;1,3,5-triazine-2,4,6-triamine
CID 174979038
dicalcium;carboxy hydrogen carbonate;hydride
CID 174530537

Frequently Asked Questions

What is the IUPAC name of calcium;azane;[carboxyoxy(hydroxy)phosphoryl] hydrogen carbonate;hydride?
The IUPAC name of calcium;azane;[carboxyoxy(hydroxy)phosphoryl] hydrogen carbonate;hydride (CID 174320503) is calcium;azane;[carboxyoxy(hydroxy)phosphoryl] hydrogen carbonate;hydride.
What is the SMILES notation for calcium;azane;[carboxyoxy(hydroxy)phosphoryl] hydrogen carbonate;hydride?
The canonical SMILES for calcium;azane;[carboxyoxy(hydroxy)phosphoryl] hydrogen carbonate;hydride is N.N.N.O=C(O)OP(=O)(O)OC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;azane;[carboxyoxy(hydroxy)phosphoryl] hydrogen carbonate;hydride?
The InChIKey is NKVJFFRLLFFATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3O8P.Ca.3H3N.2H/c3-1(4)9-11(7,8)10-2(5)6;;;;;;/h(H,3,4)(H,5,6)(H,7,8);;3*1H3;;/q;+2;;;;2*-1.
What are the key properties of calcium;azane;[carboxyoxy(hydroxy)phosphoryl] hydrogen carbonate;hydride?
calcium;azane;[carboxyoxy(hydroxy)phosphoryl] hydrogen carbonate;hydride has a molecular weight of 279.20 g/mol, XLogP of 0.81, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;azane;[carboxyoxy(hydroxy)phosphoryl] hydrogen carbonate;hydride is sourced from PubChem (CID 174320503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).