7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione

C12H19N5O3 — CID 82465652

IUPAC7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione
SMILESCOCCCn1c(=O)[nH]c(=O)c2c1ncn2C(C)CN
InChIInChI=1S/C12H19N5O3/c1-8(6-13)17-7-14-10-9(17)11(18)15-12(19)16(10)4-3-5-20-2/h7-8H,3-6,13H2,1-2H3,(H,15,18,19)
InChIKeyVTMQWYKQVUDKKC-UHFFFAOYSA-N
MW281.32 g/mol
LogP-0.56
Rot. Bonds6

About 7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione

7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione (PubChem CID 82465652) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione.

Molecular Properties

Compound Name7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione
PubChem CID82465652
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione
SMILESCOCCCn1c(=O)[nH]c(=O)c2c1ncn2C(C)CN
InChIInChI=1S/C12H19N5O3/c1-8(6-13)17-7-14-10-9(17)11(18)15-12(19)16(10)4-3-5-20-2/h7-8H,3-6,13H2,1-2H3,(H,15,18,19)
InChIKeyVTMQWYKQVUDKKC-UHFFFAOYSA-N
XLogP-0.56
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.56
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-(3-methoxypropyl)purine-2,6-dione
CID 82465650
7-[1-(dimethylamino)ethyl]-3-propylpurine-2,6-dione
CID 66709883
3-(3-methoxypropyl)-7-pyrrolidin-3-ylpurine-2,6-dione
CID 82465656
8-(1-aminoethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione
CID 82465427
8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82464328
3-(3-methoxypropyl)-7-methyl-8-(methylamino)purine-2,6-dione
CID 82464322
3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464324
3-(3-hydroxybutyl)-7-methylpurine-2,6-dione
CID 163944099
8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82464323
3-(chloromethyl)-7-methylpurine-2,6-dione
CID 150670928
3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione
CID 82464321
3-(2-methoxyethyl)-7-(pyrrolidin-2-ylmethyl)purine-2,6-dione
CID 82465645

Frequently Asked Questions

What is the IUPAC name of 7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione?
The IUPAC name of 7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione (CID 82465652) is 7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione.
What is the SMILES notation for 7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione?
The canonical SMILES for 7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione is COCCCn1c(=O)[nH]c(=O)c2c1ncn2C(C)CN.
What is the InChIKey of 7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione?
The InChIKey is VTMQWYKQVUDKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-8(6-13)17-7-14-10-9(17)11(18)15-12(19)16(10)4-3-5-20-2/h7-8H,3-6,13H2,1-2H3,(H,15,18,19).
What are the key properties of 7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione?
7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione has a molecular weight of 281.32 g/mol, XLogP of -0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione is sourced from PubChem (CID 82465652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).