9-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-9-ium-2,6-dione

C10H15N4O3+ — CID 75609046

IUPAC9-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-9-ium-2,6-dione
SMILESCN1C(=O)C2N=C[N+](CCCO)=C2N(C)C1=O
InChIInChI=1S/C10H15N4O3/c1-12-8-7(9(16)13(2)10(12)17)11-6-14(8)4-3-5-15/h6-7,15H,3-5H2,1-2H3/q+1
InChIKeySQJJHQBUYJZKBN-UHFFFAOYSA-N
MW239.25 g/mol
LogP-1.29
Rot. Bonds3

About 9-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-9-ium-2,6-dione

9-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-9-ium-2,6-dione (PubChem CID 75609046) has the molecular formula C10H15N4O3+ and a molecular weight of 239.25 g/mol. Its IUPAC name is 9-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-9-ium-2,6-dione.

Molecular Properties

Compound Name9-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-9-ium-2,6-dione
PubChem CID75609046
Molecular FormulaC10H15N4O3+
Molecular Weight239.25 g/mol
Exact Mass239.11
IUPAC Name9-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-9-ium-2,6-dione
SMILESCN1C(=O)C2N=C[N+](CCCO)=C2N(C)C1=O
InChIInChI=1S/C10H15N4O3/c1-12-8-7(9(16)13(2)10(12)17)11-6-14(8)4-3-5-15/h6-7,15H,3-5H2,1-2H3/q+1
InChIKeySQJJHQBUYJZKBN-UHFFFAOYSA-N
XLogP-1.29
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(3-Hydroxypropyl)-1,3-dimethyl-1,3,4,5,7-pentahydropurine-2,6-dione
CID 5028327
1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870675
1,3,8,9-Tetramethyl-4,5-dihydropurine-2,6-dione
CID 58099721
1,3-dimethyl-5H-purine-2,6-dione
CID 73684867
8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 163663150
2-hydroxy-1,3,7-trimethyl-4,5-dihydro-2H-purin-6-one
CID 163708592
(4S,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 28966427
(4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 28966430
(4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 28966433
(4R,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 28966436
7-(2-Hydroxyethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 44483264
1,3,9-trimethyl-5H-purin-9-ium-2,6-dione
CID 71302017

Frequently Asked Questions

What is the IUPAC name of 9-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-9-ium-2,6-dione?
The IUPAC name of 9-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-9-ium-2,6-dione (CID 75609046) is 9-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-9-ium-2,6-dione.
What is the SMILES notation for 9-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-9-ium-2,6-dione?
The canonical SMILES for 9-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-9-ium-2,6-dione is CN1C(=O)C2N=C[N+](CCCO)=C2N(C)C1=O.
What is the InChIKey of 9-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-9-ium-2,6-dione?
The InChIKey is SQJJHQBUYJZKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N4O3/c1-12-8-7(9(16)13(2)10(12)17)11-6-14(8)4-3-5-15/h6-7,15H,3-5H2,1-2H3/q+1.
What are the key properties of 9-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-9-ium-2,6-dione?
9-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-9-ium-2,6-dione has a molecular weight of 239.25 g/mol, XLogP of -1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-9-ium-2,6-dione is sourced from PubChem (CID 75609046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).