7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione

C17H28N5O4+ — CID 74443585

IUPAC7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCC1CCN(CC2=[N+](CC(O)CO)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C17H28N5O4/c1-11-4-6-21(7-5-11)9-13-18-15-14(22(13)8-12(24)10-23)16(25)20(3)17(26)19(15)2/h11-12,14,23-24H,4-10H2,1-3H3/q+1
InChIKeyGQNAMDVHDHIRPT-UHFFFAOYSA-N
MW366.44 g/mol
LogP-1.21
Rot. Bonds5

About 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione

7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione (PubChem CID 74443585) has the molecular formula C17H28N5O4+ and a molecular weight of 366.44 g/mol. Its IUPAC name is 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
PubChem CID74443585
Molecular FormulaC17H28N5O4+
Molecular Weight366.44 g/mol
Exact Mass366.21
IUPAC Name7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCC1CCN(CC2=[N+](CC(O)CO)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C17H28N5O4/c1-11-4-6-21(7-5-11)9-13-18-15-14(22(13)8-12(24)10-23)16(25)20(3)17(26)19(15)2/h11-12,14,23-24H,4-10H2,1-3H3/q+1
InChIKeyGQNAMDVHDHIRPT-UHFFFAOYSA-N
XLogP-1.21
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(2,3-Dihydroxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327768
7-(2-Hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327769
7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73753838
7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74443556
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74443558
7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74443587
8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74548769
7-(2,3-dihydroxypropyl)-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74581004
7-(3-hydroxypropyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74680356
7-(2-ethoxyethyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74690324
7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 75608942
7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608943

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione (CID 74443585) is 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione is CC1CCN(CC2=[N+](CC(O)CO)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1.
What is the InChIKey of 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is GQNAMDVHDHIRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N5O4/c1-11-4-6-21(7-5-11)9-13-18-15-14(22(13)8-12(24)10-23)16(25)20(3)17(26)19(15)2/h11-12,14,23-24H,4-10H2,1-3H3/q+1.
What are the key properties of 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 366.44 g/mol, XLogP of -1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74443585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).