calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid

C9H12CaN4O4 — CID 173389056

IUPACcalcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid
SMILESCn1c(=O)c2c(nc(C(=O)O)n2C)n(C)c1=O.[Ca+2].[H-].[H-]
InChIInChI=1S/C9H10N4O4.Ca.2H/c1-11-4-5(10-6(11)8(15)16)12(2)9(17)13(3)7(4)14;;;/h1-3H3,(H,15,16);;;/q;+2;2*-1
InChIKeyVEDAUWARMWLUPT-UHFFFAOYSA-N
MW280.30 g/mol
LogP-1.49
Rot. Bonds1

About calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid

calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid (PubChem CID 173389056) has the molecular formula C9H12CaN4O4 and a molecular weight of 280.30 g/mol. Its IUPAC name is calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid.

Molecular Properties

Compound Namecalcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid
PubChem CID173389056
Molecular FormulaC9H12CaN4O4
Molecular Weight280.30 g/mol
Exact Mass280.05
IUPAC Namecalcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid
SMILESCn1c(=O)c2c(nc(C(=O)O)n2C)n(C)c1=O.[Ca+2].[H-].[H-]
InChIInChI=1S/C9H10N4O4.Ca.2H/c1-11-4-5(10-6(11)8(15)16)12(2)9(17)13(3)7(4)14;;;/h1-3H3,(H,15,16);;;/q;+2;2*-1
InChIKeyVEDAUWARMWLUPT-UHFFFAOYSA-N
XLogP-1.49
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3,7-trimethyl-8-propanoylpurine-2,6-dione
CID 15928599
8-butanoyl-1,3,7-trimethylpurine-2,6-dione
CID 15928600
1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464410
(1,3,7-trimethyl-2,6-dioxopurin-8-yl)-λ2-plumbane
CID 173012606
3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464889
8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 40535568
1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 706307
methyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate
CID 14261748
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 567556
1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione
CID 940119
1,3,7-trimethyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
CID 162570462
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid?
The IUPAC name of calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid (CID 173389056) is calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid.
What is the SMILES notation for calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid?
The canonical SMILES for calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid is Cn1c(=O)c2c(nc(C(=O)O)n2C)n(C)c1=O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid?
The InChIKey is VEDAUWARMWLUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4.Ca.2H/c1-11-4-5(10-6(11)8(15)16)12(2)9(17)13(3)7(4)14;;;/h1-3H3,(H,15,16);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid?
calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid has a molecular weight of 280.30 g/mol, XLogP of -1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid is sourced from PubChem (CID 173389056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).