8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione

C12H20N6O3 — CID 82464328

IUPAC8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
SMILESCOCCCn1c(=O)[nH]c(=O)c2c1nc(NCCN)n2C
InChIInChI=1S/C12H20N6O3/c1-17-8-9(15-11(17)14-5-4-13)18(6-3-7-21-2)12(20)16-10(8)19/h3-7,13H2,1-2H3,(H,14,15)(H,16,19,20)
InChIKeyMHJPFRXSFVIAIO-UHFFFAOYSA-N
MW296.33 g/mol
LogP-1.17
Rot. Bonds7

About 8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione

8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione (PubChem CID 82464328) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
PubChem CID82464328
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Name8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
SMILESCOCCCn1c(=O)[nH]c(=O)c2c1nc(NCCN)n2C
InChIInChI=1S/C12H20N6O3/c1-17-8-9(15-11(17)14-5-4-13)18(6-3-7-21-2)12(20)16-10(8)19/h3-7,13H2,1-2H3,(H,14,15)(H,16,19,20)
InChIKeyMHJPFRXSFVIAIO-UHFFFAOYSA-N
XLogP-1.17
TPSA119.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82464323
8-(2-aminoethylamino)-7-methyl-3-propylpurine-2,6-dione
CID 82464133
3-(3-methoxypropyl)-7-methyl-8-(methylamino)purine-2,6-dione
CID 82464322
8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
CID 82464244
8-(3-methoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
CID 7025678
3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464324
8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
CID 82465055
7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione
CID 82465650
7-ethyl-8-(2-hydroxyethylamino)-3-(2-methoxyethyl)purine-2,6-dione
CID 82465462
8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 645373
7-ethyl-8-(ethylamino)-3-(2-methoxyethyl)purine-2,6-dione
CID 82465455
3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione
CID 82464321

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione?
The IUPAC name of 8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione (CID 82464328) is 8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione?
The canonical SMILES for 8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione is COCCCn1c(=O)[nH]c(=O)c2c1nc(NCCN)n2C.
What is the InChIKey of 8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione?
The InChIKey is MHJPFRXSFVIAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-17-8-9(15-11(17)14-5-4-13)18(6-3-7-21-2)12(20)16-10(8)19/h3-7,13H2,1-2H3,(H,14,15)(H,16,19,20).
What are the key properties of 8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione?
8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione has a molecular weight of 296.33 g/mol, XLogP of -1.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione is sourced from PubChem (CID 82464328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).