3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione

C9H10N8O2 — CID 51058619

IUPAC3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(Cc1nn[nH]n1)c(=O)n2C
InChIInChI=1S/C9H10N8O2/c1-15-4-10-7-6(15)8(18)17(9(19)16(7)2)3-5-11-13-14-12-5/h4H,3H2,1-2H3,(H,11,12,13,14)
InChIKeyGYNDNVMTUNMZFH-UHFFFAOYSA-N
MW262.23 g/mol
LogP-2.00
Rot. Bonds2

About 3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione

3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione (PubChem CID 51058619) has the molecular formula C9H10N8O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione
PubChem CID51058619
Molecular FormulaC9H10N8O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(Cc1nn[nH]n1)c(=O)n2C
InChIInChI=1S/C9H10N8O2/c1-15-4-10-7-6(15)8(18)17(9(19)16(7)2)3-5-11-13-14-12-5/h4H,3H2,1-2H3,(H,11,12,13,14)
InChIKeyGYNDNVMTUNMZFH-UHFFFAOYSA-N
XLogP-2.00
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 5-2.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
CID 174537042
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1,3,7-trimethylpurine-2,6-dione
CID 131953138
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249720
3-methyl-5-(2H-tetrazol-5-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 163323771
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 625547

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione (CID 51058619) is 3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione is Cn1cnc2c1c(=O)n(Cc1nn[nH]n1)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione?
The InChIKey is GYNDNVMTUNMZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N8O2/c1-15-4-10-7-6(15)8(18)17(9(19)16(7)2)3-5-11-13-14-12-5/h4H,3H2,1-2H3,(H,11,12,13,14).
What are the key properties of 3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione?
3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione has a molecular weight of 262.23 g/mol, XLogP of -2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 51058619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).