8-(3-aminopropylamino)-9-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione

C13H22N6O3 — CID 82463819

IUPAC8-(3-aminopropylamino)-9-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCOCCn1c(NCCCN)nc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C13H22N6O3/c1-17-10-9(11(20)18(2)13(17)21)16-12(15-6-4-5-14)19(10)7-8-22-3/h4-8,14H2,1-3H3,(H,15,16)
InChIKeyWPGXFLJUSHPGAZ-UHFFFAOYSA-N
MW310.36 g/mol
LogP-1.16
Rot. Bonds7

About 8-(3-aminopropylamino)-9-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione

8-(3-aminopropylamino)-9-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 82463819) has the molecular formula C13H22N6O3 and a molecular weight of 310.36 g/mol. Its IUPAC name is 8-(3-aminopropylamino)-9-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopropylamino)-9-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
PubChem CID82463819
Molecular FormulaC13H22N6O3
Molecular Weight310.36 g/mol
Exact Mass310.18
IUPAC Name8-(3-aminopropylamino)-9-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCOCCn1c(NCCCN)nc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C13H22N6O3/c1-17-10-9(11(20)18(2)13(17)21)16-12(15-6-4-5-14)19(10)7-8-22-3/h4-8,14H2,1-3H3,(H,15,16)
InChIKeyWPGXFLJUSHPGAZ-UHFFFAOYSA-N
XLogP-1.16
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-(2-methoxyethyl)-1,3-dimethyl-8-(methylaminomethyl)purine-2,6-dione
CID 82463817
8-(3-aminopropylamino)-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione
CID 82463911
1,3-dimethyl-8-(methylamino)-9-propylpurine-2,6-dione
CID 82463756
8-(3-aminopropyl)-1,3-dimethyl-9-propylpurine-2,6-dione
CID 82463751
8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
CID 82465055
2-[(9-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 82463719
8-(aminomethyl)-9-ethyl-1,3-dimethylpurine-2,6-dione
CID 82463698
7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione
CID 82465968
8-amino-9-butyl-1,3-dimethylpurine-2,6-dione
CID 82463788
8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione
CID 82463924
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 51190516
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 126476368

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopropylamino)-9-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(3-aminopropylamino)-9-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione (CID 82463819) is 8-(3-aminopropylamino)-9-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(3-aminopropylamino)-9-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(3-aminopropylamino)-9-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione is COCCn1c(NCCCN)nc2c(=O)n(C)c(=O)n(C)c21.
What is the InChIKey of 8-(3-aminopropylamino)-9-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is WPGXFLJUSHPGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O3/c1-17-10-9(11(20)18(2)13(17)21)16-12(15-6-4-5-14)19(10)7-8-22-3/h4-8,14H2,1-3H3,(H,15,16).
What are the key properties of 8-(3-aminopropylamino)-9-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
8-(3-aminopropylamino)-9-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 310.36 g/mol, XLogP of -1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopropylamino)-9-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 82463819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).