(4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione

C10H17N4O3+ — CID 7786094

IUPAC(4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
SMILESCN1C(=O)[C@H]2[C@@H](NC=[N+]2CCCO)N(C)C1=O
InChIInChI=1S/C10H16N4O3/c1-12-8-7(9(16)13(2)10(12)17)14(6-11-8)4-3-5-15/h6-8,15H,3-5H2,1-2H3/p+1/t7-,8+/m1/s1
InChIKeyPJKXZFSJQOSIMO-SFYZADRCSA-O
MW241.27 g/mol
LogP-1.77
Rot. Bonds3

About (4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione

(4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione (PubChem CID 7786094) has the molecular formula C10H17N4O3+ and a molecular weight of 241.27 g/mol. Its IUPAC name is (4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name(4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
PubChem CID7786094
Molecular FormulaC10H17N4O3+
Molecular Weight241.27 g/mol
Exact Mass241.13
IUPAC Name(4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
SMILESCN1C(=O)[C@H]2[C@@H](NC=[N+]2CCCO)N(C)C1=O
InChIInChI=1S/C10H16N4O3/c1-12-8-7(9(16)13(2)10(12)17)14(6-11-8)4-3-5-15/h6-8,15H,3-5H2,1-2H3/p+1/t7-,8+/m1/s1
InChIKeyPJKXZFSJQOSIMO-SFYZADRCSA-O
XLogP-1.77
TPSA75.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 5-1.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
7-(3-Hydroxypropyl)-1,3-dimethyl-1,3,4,5,7-pentahydropurine-2,6-dione
CID 5028327
1H-Purine-2,6-dione, 3,4,5,9-tetrahydro-1,3-dimethyl-
CID 3052767
3-ethyl-5,7-dihydro-4H-purine-2,6-dione
CID 15346966
3-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 15765823
1-Methyl-3,4,5,7-tetrahydropurine-2,6-dione
CID 23558449
3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 45272369
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(2-methylbutyl)acetamide
CID 54760769
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-methylacetamide
CID 59121523
7-methyl-4,5-dihydro-3H-purine-2,6-dione
CID 71304053
7-ethyl-4,5-dihydro-3H-purine-2,6-dione
CID 76056259

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione?
The IUPAC name of (4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione (CID 7786094) is (4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione.
What is the SMILES notation for (4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione?
The canonical SMILES for (4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione is CN1C(=O)[C@H]2[C@@H](NC=[N+]2CCCO)N(C)C1=O.
What is the InChIKey of (4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione?
The InChIKey is PJKXZFSJQOSIMO-SFYZADRCSA-O. The full InChI is InChI=1S/C10H16N4O3/c1-12-8-7(9(16)13(2)10(12)17)14(6-11-8)4-3-5-15/h6-8,15H,3-5H2,1-2H3/p+1/t7-,8+/m1/s1.
What are the key properties of (4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione?
(4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione has a molecular weight of 241.27 g/mol, XLogP of -1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione is sourced from PubChem (CID 7786094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).