3,7-dimethyl-7-prop-2-enylpurin-7-ium-2,6-dione

C10H13N4O2+ — CID 18961907

IUPAC3,7-dimethyl-7-prop-2-enylpurin-7-ium-2,6-dione
SMILESC=CC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C10H12N4O2/c1-4-5-14(3)6-11-8-7(14)9(15)12-10(16)13(8)2/h4,6H,1,5H2,2-3H3/p+1
InChIKeyRYEWILQXNSWKJB-UHFFFAOYSA-O
MW221.24 g/mol
LogP-0.13
Rot. Bonds2

About 3,7-dimethyl-7-prop-2-enylpurin-7-ium-2,6-dione

3,7-dimethyl-7-prop-2-enylpurin-7-ium-2,6-dione (PubChem CID 18961907) has the molecular formula C10H13N4O2+ and a molecular weight of 221.24 g/mol. Its IUPAC name is 3,7-dimethyl-7-prop-2-enylpurin-7-ium-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-7-prop-2-enylpurin-7-ium-2,6-dione
PubChem CID18961907
Molecular FormulaC10H13N4O2+
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC Name3,7-dimethyl-7-prop-2-enylpurin-7-ium-2,6-dione
SMILESC=CC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C10H12N4O2/c1-4-5-14(3)6-11-8-7(14)9(15)12-10(16)13(8)2/h4,6H,1,5H2,2-3H3/p+1
InChIKeyRYEWILQXNSWKJB-UHFFFAOYSA-O
XLogP-0.13
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-7-prop-2-enylpurin-7-ium-2,6-dione?
The IUPAC name of 3,7-dimethyl-7-prop-2-enylpurin-7-ium-2,6-dione (CID 18961907) is 3,7-dimethyl-7-prop-2-enylpurin-7-ium-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-7-prop-2-enylpurin-7-ium-2,6-dione?
The canonical SMILES for 3,7-dimethyl-7-prop-2-enylpurin-7-ium-2,6-dione is C=CC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-7-prop-2-enylpurin-7-ium-2,6-dione?
The InChIKey is RYEWILQXNSWKJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12N4O2/c1-4-5-14(3)6-11-8-7(14)9(15)12-10(16)13(8)2/h4,6H,1,5H2,2-3H3/p+1.
What are the key properties of 3,7-dimethyl-7-prop-2-enylpurin-7-ium-2,6-dione?
3,7-dimethyl-7-prop-2-enylpurin-7-ium-2,6-dione has a molecular weight of 221.24 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-7-prop-2-enylpurin-7-ium-2,6-dione is sourced from PubChem (CID 18961907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).