3,7-dimethyl-1-prop-2-enyl-5H-purin-7-ium-2,6-dione

C10H13N4O2+ — CID 77114682

IUPAC3,7-dimethyl-1-prop-2-enyl-5H-purin-7-ium-2,6-dione
SMILESC=CCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C10H13N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h4,6-7H,1,5H2,2-3H3/q+1
InChIKeyPPCHVENJOCDRQU-UHFFFAOYSA-N
MW221.24 g/mol
LogP-0.48
Rot. Bonds2

About 3,7-dimethyl-1-prop-2-enyl-5H-purin-7-ium-2,6-dione

3,7-dimethyl-1-prop-2-enyl-5H-purin-7-ium-2,6-dione (PubChem CID 77114682) has the molecular formula C10H13N4O2+ and a molecular weight of 221.24 g/mol. Its IUPAC name is 3,7-dimethyl-1-prop-2-enyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-prop-2-enyl-5H-purin-7-ium-2,6-dione
PubChem CID77114682
Molecular FormulaC10H13N4O2+
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC Name3,7-dimethyl-1-prop-2-enyl-5H-purin-7-ium-2,6-dione
SMILESC=CCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C10H13N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h4,6-7H,1,5H2,2-3H3/q+1
InChIKeyPPCHVENJOCDRQU-UHFFFAOYSA-N
XLogP-0.48
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,7-Dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 135044914
4-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)butanamide
CID 133594333
2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)acetamide
CID 133606167
1,3-dimethyl-5H-purine-2,6-dione
CID 73684867
1,3-Dipropyl-4a,10a-dihydropurino[7,8-a]pyrimidine-2,4-dione
CID 10085575
1,3,9-trimethyl-5H-purin-9-ium-2,6-dione
CID 71302017
1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione
CID 71304102
1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 71304169
1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione
CID 71650852
1-(3-iodopropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 73164666
8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 73198848
2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 73269129

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-prop-2-enyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-prop-2-enyl-5H-purin-7-ium-2,6-dione (CID 77114682) is 3,7-dimethyl-1-prop-2-enyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-prop-2-enyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-prop-2-enyl-5H-purin-7-ium-2,6-dione is C=CCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O.
What is the InChIKey of 3,7-dimethyl-1-prop-2-enyl-5H-purin-7-ium-2,6-dione?
The InChIKey is PPCHVENJOCDRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h4,6-7H,1,5H2,2-3H3/q+1.
What are the key properties of 3,7-dimethyl-1-prop-2-enyl-5H-purin-7-ium-2,6-dione?
3,7-dimethyl-1-prop-2-enyl-5H-purin-7-ium-2,6-dione has a molecular weight of 221.24 g/mol, XLogP of -0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-prop-2-enyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 77114682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).