3-(3-methoxypropyl)-7-pyrrolidin-3-ylpurine-2,6-dione

C13H19N5O3 — CID 82465656

IUPAC3-(3-methoxypropyl)-7-pyrrolidin-3-ylpurine-2,6-dione
SMILESCOCCCn1c(=O)[nH]c(=O)c2c1ncn2C1CCNC1
InChIInChI=1S/C13H19N5O3/c1-21-6-2-5-17-11-10(12(19)16-13(17)20)18(8-15-11)9-3-4-14-7-9/h8-9,14H,2-7H2,1H3,(H,16,19,20)
InChIKeyNWJVJKJRDRQLMB-UHFFFAOYSA-N
MW293.33 g/mol
LogP-0.54
Rot. Bonds5

About 3-(3-methoxypropyl)-7-pyrrolidin-3-ylpurine-2,6-dione

3-(3-methoxypropyl)-7-pyrrolidin-3-ylpurine-2,6-dione (PubChem CID 82465656) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-7-pyrrolidin-3-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-(3-methoxypropyl)-7-pyrrolidin-3-ylpurine-2,6-dione
PubChem CID82465656
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name3-(3-methoxypropyl)-7-pyrrolidin-3-ylpurine-2,6-dione
SMILESCOCCCn1c(=O)[nH]c(=O)c2c1ncn2C1CCNC1
InChIInChI=1S/C13H19N5O3/c1-21-6-2-5-17-11-10(12(19)16-13(17)20)18(8-15-11)9-3-4-14-7-9/h8-9,14H,2-7H2,1H3,(H,16,19,20)
InChIKeyNWJVJKJRDRQLMB-UHFFFAOYSA-N
XLogP-0.54
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 5-0.54
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

3-methyl-7-piperidin-4-ylpurine-2,6-dione
CID 82465471
7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione
CID 82465650
7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione
CID 82465652
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
3-(2-methoxyethyl)-7-methyl-8-piperidin-4-ylpurine-2,6-dione
CID 82464231
3-butyl-7-(piperidin-4-ylmethyl)purine-2,6-dione
CID 82465638
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
8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82464323
3-ethyl-7-methyl-1-pyrrolidin-3-ylpurine-2,6-dione
CID 82466211
8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82464328

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-7-pyrrolidin-3-ylpurine-2,6-dione?
The IUPAC name of 3-(3-methoxypropyl)-7-pyrrolidin-3-ylpurine-2,6-dione (CID 82465656) is 3-(3-methoxypropyl)-7-pyrrolidin-3-ylpurine-2,6-dione.
What is the SMILES notation for 3-(3-methoxypropyl)-7-pyrrolidin-3-ylpurine-2,6-dione?
The canonical SMILES for 3-(3-methoxypropyl)-7-pyrrolidin-3-ylpurine-2,6-dione is COCCCn1c(=O)[nH]c(=O)c2c1ncn2C1CCNC1.
What is the InChIKey of 3-(3-methoxypropyl)-7-pyrrolidin-3-ylpurine-2,6-dione?
The InChIKey is NWJVJKJRDRQLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-21-6-2-5-17-11-10(12(19)16-13(17)20)18(8-15-11)9-3-4-14-7-9/h8-9,14H,2-7H2,1H3,(H,16,19,20).
What are the key properties of 3-(3-methoxypropyl)-7-pyrrolidin-3-ylpurine-2,6-dione?
3-(3-methoxypropyl)-7-pyrrolidin-3-ylpurine-2,6-dione has a molecular weight of 293.33 g/mol, XLogP of -0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-7-pyrrolidin-3-ylpurine-2,6-dione is sourced from PubChem (CID 82465656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).