8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione

C14H24N5O3+ — CID 73327309

IUPAC8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
SMILESCC(C)C[N+]1=C(NCC(C)O)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C14H23N5O3/c1-8(2)7-19-10-11(16-13(19)15-6-9(3)20)17(4)14(22)18(5)12(10)21/h8-10,20H,6-7H2,1-5H3/p+1
InChIKeyQQSBWGBVTHMRLK-UHFFFAOYSA-O
MW310.38 g/mol
LogP-0.71
Rot. Bonds4

About 8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione

8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione (PubChem CID 73327309) has the molecular formula C14H24N5O3+ and a molecular weight of 310.38 g/mol. Its IUPAC name is 8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
PubChem CID73327309
Molecular FormulaC14H24N5O3+
Molecular Weight310.38 g/mol
Exact Mass310.19
IUPAC Name8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
SMILESCC(C)C[N+]1=C(NCC(C)O)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C14H23N5O3/c1-8(2)7-19-10-11(16-13(19)15-6-9(3)20)17(4)14(22)18(5)12(10)21/h8-10,20H,6-7H2,1-5H3/p+1
InChIKeyQQSBWGBVTHMRLK-UHFFFAOYSA-O
XLogP-0.71
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,8-dimethyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 59525151
3-butyl-8-ethyl-1-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 132198786
8-methyl-1,3-bis(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 9882161
7-(beta-Hydroxyethyl)theophylline
CID 73160569
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73185868
7-(2-Hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 73257360
7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73276796
7-(2-Hydroxyethyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327266
7-(2-Hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327267
7-(2,3-Dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327274
7-Ethyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73327293
8-[4-(2-Hydroxyethyl)piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 73327295

Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione (CID 73327309) is 8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione is CC(C)C[N+]1=C(NCC(C)O)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is QQSBWGBVTHMRLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H23N5O3/c1-8(2)7-19-10-11(16-13(19)15-6-9(3)20)17(4)14(22)18(5)12(10)21/h8-10,20H,6-7H2,1-5H3/p+1.
What are the key properties of 8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 310.38 g/mol, XLogP of -0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73327309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).