8-(1-aminoethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione

C11H17N5O3 — CID 82465427

IUPAC8-(1-aminoethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione
SMILESCOCCCn1c(=O)[nH]c(=O)c2[nH]c(C(C)N)nc21
InChIInChI=1S/C11H17N5O3/c1-6(12)8-13-7-9(14-8)16(4-3-5-19-2)11(18)15-10(7)17/h6H,3-5,12H2,1-2H3,(H,13,14)(H,15,17,18)
InChIKeyKCGCMVFVNUOGFB-UHFFFAOYSA-N
MW267.29 g/mol
LogP-0.53
Rot. Bonds5

About 8-(1-aminoethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione

8-(1-aminoethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione (PubChem CID 82465427) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 8-(1-aminoethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(1-aminoethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione
PubChem CID82465427
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name8-(1-aminoethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione
SMILESCOCCCn1c(=O)[nH]c(=O)c2[nH]c(C(C)N)nc21
InChIInChI=1S/C11H17N5O3/c1-6(12)8-13-7-9(14-8)16(4-3-5-19-2)11(18)15-10(7)17/h6H,3-5,12H2,1-2H3,(H,13,14)(H,15,17,18)
InChIKeyKCGCMVFVNUOGFB-UHFFFAOYSA-N
XLogP-0.53
TPSA118.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(1-aminoethyl)-3-propyl-7H-purine-2,6-dione
CID 82465287
8-amino-3-(2-methoxyethyl)-7H-purine-2,6-dione
CID 82465398
8-(3-hydroxypropylamino)-3-(3-methoxypropyl)-7H-purine-2,6-dione
CID 82465444
7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione
CID 82465652
8-(1-cyclopropylethyl)-3-propyl-7H-purine-2,6-dione
CID 112568895
3-(3-methoxypropyl)-7-methyl-8-(methylamino)purine-2,6-dione
CID 82464322
3-ethyl-8-(2-methoxyethyl)-7H-purine-2,6-dione
CID 112568930
4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid
CID 82465406
3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464324
8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82464328
8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82464323
7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione
CID 82465650

Frequently Asked Questions

What is the IUPAC name of 8-(1-aminoethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione?
The IUPAC name of 8-(1-aminoethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione (CID 82465427) is 8-(1-aminoethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-(1-aminoethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-(1-aminoethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione is COCCCn1c(=O)[nH]c(=O)c2[nH]c(C(C)N)nc21.
What is the InChIKey of 8-(1-aminoethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione?
The InChIKey is KCGCMVFVNUOGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-6(12)8-13-7-9(14-8)16(4-3-5-19-2)11(18)15-10(7)17/h6H,3-5,12H2,1-2H3,(H,13,14)(H,15,17,18).
What are the key properties of 8-(1-aminoethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione?
8-(1-aminoethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione has a molecular weight of 267.29 g/mol, XLogP of -0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-aminoethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione is sourced from PubChem (CID 82465427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).