7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione

C17H27N5O4 — CID 3161997

IUPAC7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCC(C)OCC(O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H27N5O4/c1-11(2)26-10-12(23)9-22-13-14(18-16(22)21-7-5-6-8-21)19(3)17(25)20(4)15(13)24/h11-12,23H,5-10H2,1-4H3
InChIKeyPCYQLJRELVUXJI-UHFFFAOYSA-N
MW365.43 g/mol
LogP-0.18
Rot. Bonds6

About 7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione

7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione (PubChem CID 3161997) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
PubChem CID3161997
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC Name7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCC(C)OCC(O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H27N5O4/c1-11(2)26-10-12(23)9-22-13-14(18-16(22)21-7-5-6-8-21)19(3)17(25)20(4)15(13)24/h11-12,23H,5-10H2,1-4H3
InChIKeyPCYQLJRELVUXJI-UHFFFAOYSA-N
XLogP-0.18
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione with MolForge

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Related Compounds

8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 980683
8-(azepan-1-yl)-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3522942
7-[(2R)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 7214251
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 41000325
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 3144883
2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 16805311
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 7011849
7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7332810
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 3824047
8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 1164045
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 3137581
7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione;dihydrochloride
CID 2825476

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione (CID 3161997) is 7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione is CC(C)OCC(O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The InChIKey is PCYQLJRELVUXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O4/c1-11(2)26-10-12(23)9-22-13-14(18-16(22)21-7-5-6-8-21)19(3)17(25)20(4)15(13)24/h11-12,23H,5-10H2,1-4H3.
What are the key properties of 7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione?
7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione has a molecular weight of 365.43 g/mol, XLogP of -0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 3161997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).