3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione

C14H21N5O3 — CID 82464321

IUPAC3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione
SMILESCOCCCn1c(=O)[nH]c(=O)c2c1nc(C1CCCN1)n2C
InChIInChI=1S/C14H21N5O3/c1-18-10-12(16-11(18)9-5-3-6-15-9)19(7-4-8-22-2)14(21)17-13(10)20/h9,15H,3-8H2,1-2H3,(H,17,20,21)
InChIKeyLDNPRSBWKPYTJA-UHFFFAOYSA-N
MW307.35 g/mol
LogP-0.12
Rot. Bonds5

About 3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione

3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione (PubChem CID 82464321) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione
PubChem CID82464321
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione
SMILESCOCCCn1c(=O)[nH]c(=O)c2c1nc(C1CCCN1)n2C
InChIInChI=1S/C14H21N5O3/c1-18-10-12(16-11(18)9-5-3-6-15-9)19(7-4-8-22-2)14(21)17-13(10)20/h9,15H,3-8H2,1-2H3,(H,17,20,21)
InChIKeyLDNPRSBWKPYTJA-UHFFFAOYSA-N
XLogP-0.12
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.12
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-(2-methoxyethyl)-7-methyl-8-piperidin-4-ylpurine-2,6-dione
CID 82464231
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-(2-methoxyethyl)-7-(pyrrolidin-2-ylmethyl)purine-2,6-dione
CID 82465645
3-(3-methoxypropyl)-1-methyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione
CID 82465104
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-butyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione
CID 82465375
7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione
CID 82465650
7-methyl-8-piperidin-4-yl-3-propylpurine-2,6-dione
CID 82464122
7-benzyl-8-cyclopentyl-3-(2-methoxyethyl)purine-2,6-dione
CID 19699213

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione?
The IUPAC name of 3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione (CID 82464321) is 3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione.
What is the SMILES notation for 3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione?
The canonical SMILES for 3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione is COCCCn1c(=O)[nH]c(=O)c2c1nc(C1CCCN1)n2C.
What is the InChIKey of 3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione?
The InChIKey is LDNPRSBWKPYTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-18-10-12(16-11(18)9-5-3-6-15-9)19(7-4-8-22-2)14(21)17-13(10)20/h9,15H,3-8H2,1-2H3,(H,17,20,21).
What are the key properties of 3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione?
3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione has a molecular weight of 307.35 g/mol, XLogP of -0.12, 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-methyl-8-pyrrolidin-2-ylpurine-2,6-dione is sourced from PubChem (CID 82464321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).