7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione

C12H19N5O3 — CID 82465650

IUPAC7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione
SMILESCOCCCn1c(=O)[nH]c(=O)c2c1ncn2CCCN
InChIInChI=1S/C12H19N5O3/c1-20-7-3-6-17-10-9(11(18)15-12(17)19)16(8-14-10)5-2-4-13/h8H,2-7,13H2,1H3,(H,15,18,19)
InChIKeyXGGCIXVXBIQOHF-UHFFFAOYSA-N
MW281.32 g/mol
LogP-0.73
Rot. Bonds7

About 7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione

7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione (PubChem CID 82465650) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione.

Molecular Properties

Compound Name7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione
PubChem CID82465650
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione
SMILESCOCCCn1c(=O)[nH]c(=O)c2c1ncn2CCCN
InChIInChI=1S/C12H19N5O3/c1-20-7-3-6-17-10-9(11(18)15-12(17)19)16(8-14-10)5-2-4-13/h8H,2-7,13H2,1H3,(H,15,18,19)
InChIKeyXGGCIXVXBIQOHF-UHFFFAOYSA-N
XLogP-0.73
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(3-aminopropyl)-3-ethylpurine-2,6-dione
CID 82465591
7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione
CID 82465652
8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82464328
3-(3-methoxypropyl)-7-pyrrolidin-3-ylpurine-2,6-dione
CID 82465656
3-(2-methoxyethyl)-7-(pyrrolidin-2-ylmethyl)purine-2,6-dione
CID 82465645
3-(3-methoxypropyl)-7-methyl-8-(methylamino)purine-2,6-dione
CID 82464322
3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione
CID 82464321
3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464324
8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82464323
3-methyl-7-(5-phenoxypentyl)purine-2,6-dione
CID 54276959
6-hydroxy-1-(3-methoxypropyl)-5-methylpyrimidine-2,4-dione
CID 112599165
CID 70394706
CID 70394706

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione?
The IUPAC name of 7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione (CID 82465650) is 7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione.
What is the SMILES notation for 7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione?
The canonical SMILES for 7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione is COCCCn1c(=O)[nH]c(=O)c2c1ncn2CCCN.
What is the InChIKey of 7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione?
The InChIKey is XGGCIXVXBIQOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-20-7-3-6-17-10-9(11(18)15-12(17)19)16(8-14-10)5-2-4-13/h8H,2-7,13H2,1H3,(H,15,18,19).
What are the key properties of 7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione?
7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione has a molecular weight of 281.32 g/mol, XLogP of -0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione is sourced from PubChem (CID 82465650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).