7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione

C17H26N5O4+ — CID 74688310

IUPAC7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
SMILESC=CCOCC(O)CN1C(=[N+]2CCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C17H26N5O4/c1-4-9-26-11-12(23)10-22-13-14(18-16(22)21-7-5-6-8-21)19(2)17(25)20(3)15(13)24/h4,12-13,23H,1,5-11H2,2-3H3/q+1
InChIKeyNHJMODXQOISCJP-UHFFFAOYSA-N
MW364.43 g/mol
LogP-0.68
Rot. Bonds6

About 7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione

7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione (PubChem CID 74688310) has the molecular formula C17H26N5O4+ and a molecular weight of 364.43 g/mol. Its IUPAC name is 7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
PubChem CID74688310
Molecular FormulaC17H26N5O4+
Molecular Weight364.43 g/mol
Exact Mass364.20
IUPAC Name7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
SMILESC=CCOCC(O)CN1C(=[N+]2CCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C17H26N5O4/c1-4-9-26-11-12(23)10-22-13-14(18-16(22)21-7-5-6-8-21)19(2)17(25)20(3)15(13)24/h4,12-13,23H,1,5-11H2,2-3H3/q+1
InChIKeyNHJMODXQOISCJP-UHFFFAOYSA-N
XLogP-0.68
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-bromo-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 72728184
7-(2-Hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327503
7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-morpholin-4-ium-4-ylidene-5H-purine-2,6-dione
CID 73329049
7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74688308
8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purine-2,6-dione
CID 74688312
8-(cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74688313
7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74688315
8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74688317
8-Amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74688318
7-(2-Hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 74688319
8-(Butan-2-ylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74688339
8-(Dimethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74688353

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione (CID 74688310) is 7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione is C=CCOCC(O)CN1C(=[N+]2CCCC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The InChIKey is NHJMODXQOISCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N5O4/c1-4-9-26-11-12(23)10-22-13-14(18-16(22)21-7-5-6-8-21)19(2)17(25)20(3)15(13)24/h4,12-13,23H,1,5-11H2,2-3H3/q+1.
What are the key properties of 7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione?
7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione has a molecular weight of 364.43 g/mol, XLogP of -0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione is sourced from PubChem (CID 74688310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).