7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C10H15N4O3+ — CID 78170031

IUPAC7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2CCCO)N(C)C1=O
InChIInChI=1S/C10H15N4O3/c1-12-8-7(9(16)13(2)10(12)17)14(6-11-8)4-3-5-15/h6-7,15H,3-5H2,1-2H3/q+1
InChIKeyIYMLQNQYMDYWAY-UHFFFAOYSA-N
MW239.25 g/mol
LogP-1.29
Rot. Bonds3

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

7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78170031) has the molecular formula C10H15N4O3+ and a molecular weight of 239.25 g/mol. Its IUPAC name is 7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78170031
Molecular FormulaC10H15N4O3+
Molecular Weight239.25 g/mol
Exact Mass239.11
IUPAC Name7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2CCCO)N(C)C1=O
InChIInChI=1S/C10H15N4O3/c1-12-8-7(9(16)13(2)10(12)17)14(6-11-8)4-3-5-15/h6-7,15H,3-5H2,1-2H3/q+1
InChIKeyIYMLQNQYMDYWAY-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
1,3,9-Trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
CID 138981866
1,3-dimethyl-5H-purine-2,6-dione
CID 73684867
(4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 7786088
(4R,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 7786090
(4S,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 7786092
(4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 7786094
(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

Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 78170031) is 7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC=[N+]2CCCO)N(C)C1=O.
What is the InChIKey of 7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is IYMLQNQYMDYWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N4O3/c1-12-8-7(9(16)13(2)10(12)17)14(6-11-8)4-3-5-15/h6-7,15H,3-5H2,1-2H3/q+1.
What are the key properties of 7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-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 7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78170031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).