8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione

C9H13N5O2 — CID 82463947

IUPAC8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione
SMILESCC(N)c1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIInChI=1S/C9H13N5O2/c1-4(10)6-11-7-5(13(6)2)8(15)12-9(16)14(7)3/h4H,10H2,1-3H3,(H,12,15,16)
InChIKeyVUIUUDLUKSYCQB-UHFFFAOYSA-N
MW223.24 g/mol
LogP-1.02
Rot. Bonds1

About 8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione

8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione (PubChem CID 82463947) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione
PubChem CID82463947
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione
SMILESCC(N)c1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIInChI=1S/C9H13N5O2/c1-4(10)6-11-7-5(13(6)2)8(15)12-9(16)14(7)3/h4H,10H2,1-3H3,(H,12,15,16)
InChIKeyVUIUUDLUKSYCQB-UHFFFAOYSA-N
XLogP-1.02
TPSA98.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(1-aminoethyl)-3-butyl-7-methylpurine-2,6-dione
CID 82464143
3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione
CID 70556316
8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 102549471
8-amino-7-[(2R)-butan-2-yl]-3-methylpurine-2,6-dione
CID 776144
3,7-dimethyl-8-nitropurine-2,6-dione
CID 4655815
[(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxetan-3-yl)methyl]carbamic acid
CID 137365459
7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 677004
[(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxan-4-yl)methyl]carbamic acid
CID 137365424
8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione
CID 67735598
8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 3126123
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382
8-amino-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 787610

Frequently Asked Questions

What is the IUPAC name of 8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione (CID 82463947) is 8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione is CC(N)c1nc2c(c(=O)[nH]c(=O)n2C)n1C.
What is the InChIKey of 8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione?
The InChIKey is VUIUUDLUKSYCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-4(10)6-11-7-5(13(6)2)8(15)12-9(16)14(7)3/h4H,10H2,1-3H3,(H,12,15,16).
What are the key properties of 8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione?
8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 223.24 g/mol, XLogP of -1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 82463947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).