3-(3-methoxypropyl)-1-methyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione

C14H21N5O3 — CID 82465104

IUPAC3-(3-methoxypropyl)-1-methyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione
SMILESCOCCCn1c(=O)n(C)c(=O)c2[nH]c(C3CCCN3)nc21
InChIInChI=1S/C14H21N5O3/c1-18-13(20)10-12(19(14(18)21)7-4-8-22-2)17-11(16-10)9-5-3-6-15-9/h9,15H,3-8H2,1-2H3,(H,16,17)
InChIKeyQKOSKAJXRYYRDI-UHFFFAOYSA-N
MW307.35 g/mol
LogP-0.12
Rot. Bonds5

About 3-(3-methoxypropyl)-1-methyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione

3-(3-methoxypropyl)-1-methyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione (PubChem CID 82465104) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-1-methyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-(3-methoxypropyl)-1-methyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione
PubChem CID82465104
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name3-(3-methoxypropyl)-1-methyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione
SMILESCOCCCn1c(=O)n(C)c(=O)c2[nH]c(C3CCCN3)nc21
InChIInChI=1S/C14H21N5O3/c1-18-13(20)10-12(19(14(18)21)7-4-8-22-2)17-11(16-10)9-5-3-6-15-9/h9,15H,3-8H2,1-2H3,(H,16,17)
InChIKeyQKOSKAJXRYYRDI-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-butyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione
CID 82465375
3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione
CID 82464321
8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione
CID 82465103
3-(2-methoxyethyl)-1-methyl-8-(methylamino)-7H-purine-2,6-dione
CID 82465013
8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione
CID 82465125
8-(ethylamino)-3-(2-methoxyethyl)-1-methyl-7H-purine-2,6-dione
CID 82465014
1,3-dimethyl-8-piperidin-3-yl-7H-purine-2,6-dione
CID 24846510
8-amino-3-butyl-1-methyl-7H-purine-2,6-dione
CID 82464669
3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
CID 19699230
8-(dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione
CID 5461877
1,8-dimethyl-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione
CID 143088382
1,3-dimethyl-8-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-7H-purine-2,6-dione
CID 104973146

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-1-methyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione?
The IUPAC name of 3-(3-methoxypropyl)-1-methyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione (CID 82465104) is 3-(3-methoxypropyl)-1-methyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione.
What is the SMILES notation for 3-(3-methoxypropyl)-1-methyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione?
The canonical SMILES for 3-(3-methoxypropyl)-1-methyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione is COCCCn1c(=O)n(C)c(=O)c2[nH]c(C3CCCN3)nc21.
What is the InChIKey of 3-(3-methoxypropyl)-1-methyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione?
The InChIKey is QKOSKAJXRYYRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-18-13(20)10-12(19(14(18)21)7-4-8-22-2)17-11(16-10)9-5-3-6-15-9/h9,15H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 3-(3-methoxypropyl)-1-methyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione?
3-(3-methoxypropyl)-1-methyl-8-pyrrolidin-2-yl-7H-purine-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)-1-methyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione is sourced from PubChem (CID 82465104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).