calcium;(3,7-dimethyl-2,6-dioxopurin-1-yl) 2-hydroxybenzoate;hydride

C14H14CaN4O5 — CID 172998088

IUPACcalcium;(3,7-dimethyl-2,6-dioxopurin-1-yl) 2-hydroxybenzoate;hydride
SMILESCn1cnc2c1c(=O)n(OC(=O)c1ccccc1O)c(=O)n2C.[Ca+2].[H-].[H-]
InChIInChI=1S/C14H12N4O5.Ca.2H/c1-16-7-15-11-10(16)12(20)18(14(22)17(11)2)23-13(21)8-5-3-4-6-9(8)19;;;/h3-7,19H,1-2H3;;;/q;+2;2*-1
InChIKeyYDCXZEOIZVIBIG-UHFFFAOYSA-N
MW358.37 g/mol
LogP-0.75
Rot. Bonds2

About calcium;(3,7-dimethyl-2,6-dioxopurin-1-yl) 2-hydroxybenzoate;hydride

calcium;(3,7-dimethyl-2,6-dioxopurin-1-yl) 2-hydroxybenzoate;hydride (PubChem CID 172998088) has the molecular formula C14H14CaN4O5 and a molecular weight of 358.37 g/mol. Its IUPAC name is calcium;(3,7-dimethyl-2,6-dioxopurin-1-yl) 2-hydroxybenzoate;hydride.

Molecular Properties

Compound Namecalcium;(3,7-dimethyl-2,6-dioxopurin-1-yl) 2-hydroxybenzoate;hydride
PubChem CID172998088
Molecular FormulaC14H14CaN4O5
Molecular Weight358.37 g/mol
Exact Mass358.06
IUPAC Namecalcium;(3,7-dimethyl-2,6-dioxopurin-1-yl) 2-hydroxybenzoate;hydride
SMILESCn1cnc2c1c(=O)n(OC(=O)c1ccccc1O)c(=O)n2C.[Ca+2].[H-].[H-]
InChIInChI=1S/C14H12N4O5.Ca.2H/c1-16-7-15-11-10(16)12(20)18(14(22)17(11)2)23-13(21)8-5-3-4-6-9(8)19;;;/h3-7,19H,1-2H3;;;/q;+2;2*-1
InChIKeyYDCXZEOIZVIBIG-UHFFFAOYSA-N
XLogP-0.75
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1,3,7-trimethylpurine-2,6-dione
CID 131953138
(1,3,7-trimethyl-2,6-dioxopurin-8-yl) 2-hydroxybenzoate
CID 57294706
hydroxysilane;1,3,7-trimethylpurine-2,6-dione
CID 159880606
methoxymethane;1,3,7-trimethylpurine-2,6-dione
CID 175086770
sodium;1,3,7-trimethylpurine-2,6-dione;benzoate
CID 23669229
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione
CID 70407407
sodium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoate
CID 23718448
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate
CID 58710693
ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
CID 122445304
methylidenepalladium;1,3,7-trimethylpurine-2,6-dione
CID 175189767
(2-chlorophenyl)methyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 78764624

Frequently Asked Questions

What is the IUPAC name of calcium;(3,7-dimethyl-2,6-dioxopurin-1-yl) 2-hydroxybenzoate;hydride?
The IUPAC name of calcium;(3,7-dimethyl-2,6-dioxopurin-1-yl) 2-hydroxybenzoate;hydride (CID 172998088) is calcium;(3,7-dimethyl-2,6-dioxopurin-1-yl) 2-hydroxybenzoate;hydride.
What is the SMILES notation for calcium;(3,7-dimethyl-2,6-dioxopurin-1-yl) 2-hydroxybenzoate;hydride?
The canonical SMILES for calcium;(3,7-dimethyl-2,6-dioxopurin-1-yl) 2-hydroxybenzoate;hydride is Cn1cnc2c1c(=O)n(OC(=O)c1ccccc1O)c(=O)n2C.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;(3,7-dimethyl-2,6-dioxopurin-1-yl) 2-hydroxybenzoate;hydride?
The InChIKey is YDCXZEOIZVIBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O5.Ca.2H/c1-16-7-15-11-10(16)12(20)18(14(22)17(11)2)23-13(21)8-5-3-4-6-9(8)19;;;/h3-7,19H,1-2H3;;;/q;+2;2*-1.
What are the key properties of calcium;(3,7-dimethyl-2,6-dioxopurin-1-yl) 2-hydroxybenzoate;hydride?
calcium;(3,7-dimethyl-2,6-dioxopurin-1-yl) 2-hydroxybenzoate;hydride has a molecular weight of 358.37 g/mol, XLogP of -0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(3,7-dimethyl-2,6-dioxopurin-1-yl) 2-hydroxybenzoate;hydride is sourced from PubChem (CID 172998088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).