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

C18H28N5O4+ — CID 74688315

IUPAC7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
SMILESC=CCOCC(O)CN1C(=[N+]2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H28N5O4/c1-4-10-27-12-13(24)11-23-14-15(20(2)18(26)21(3)16(14)25)19-17(23)22-8-6-5-7-9-22/h4,13-14,24H,1,5-12H2,2-3H3/q+1
InChIKeyWQGGNFLFSYUQCU-UHFFFAOYSA-N
MW378.45 g/mol
LogP-0.29
Rot. Bonds6

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

7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione (PubChem CID 74688315) has the molecular formula C18H28N5O4+ and a molecular weight of 378.45 g/mol. Its IUPAC name is 7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
PubChem CID74688315
Molecular FormulaC18H28N5O4+
Molecular Weight378.45 g/mol
Exact Mass378.21
IUPAC Name7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
SMILESC=CCOCC(O)CN1C(=[N+]2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H28N5O4/c1-4-10-27-12-13(24)11-23-14-15(20(2)18(26)21(3)16(14)25)19-17(23)22-8-6-5-7-9-22/h4,13-14,24H,1,5-12H2,2-3H3/q+1
InChIKeyWQGGNFLFSYUQCU-UHFFFAOYSA-N
XLogP-0.29
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 5-0.29
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'}

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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)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327770
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-prop-2-enoxypropyl)-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 73452750
7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74688310
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
8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74688317
8-(Azepan-1-yl)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74688320
8-(Butan-2-ylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74688339
8-(Cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74688340

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione (CID 74688315) is 7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-piperidin-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-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione is C=CCOCC(O)CN1C(=[N+]2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The InChIKey is WQGGNFLFSYUQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N5O4/c1-4-10-27-12-13(24)11-23-14-15(20(2)18(26)21(3)16(14)25)19-17(23)22-8-6-5-7-9-22/h4,13-14,24H,1,5-12H2,2-3H3/q+1.
What are the key properties of 7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione?
7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione has a molecular weight of 378.45 g/mol, XLogP of -0.29, 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-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione is sourced from PubChem (CID 74688315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).