6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)pyrimidine-2,4-dione

C12H11N7O3 — CID 1425165

IUPAC6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)pyrimidine-2,4-dione
SMILESCn1c(O)c(/C=N/c2ncnc3nc[nH]c23)c(=O)n(C)c1=O
InChIInChI=1S/C12H11N7O3/c1-18-10(20)6(11(21)19(2)12(18)22)3-13-8-7-9(15-4-14-7)17-5-16-8/h3-5,20H,1-2H3,(H,14,15,16,17)/b13-3+
InChIKeyYQVBSSPMJQPDBY-QLKAYGNNSA-N
MW301.27 g/mol
LogP-0.79
Rot. Bonds2

About 6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)pyrimidine-2,4-dione

6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)pyrimidine-2,4-dione (PubChem CID 1425165) has the molecular formula C12H11N7O3 and a molecular weight of 301.27 g/mol. Its IUPAC name is 6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)pyrimidine-2,4-dione
PubChem CID1425165
Molecular FormulaC12H11N7O3
Molecular Weight301.27 g/mol
Exact Mass301.09
IUPAC Name6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)pyrimidine-2,4-dione
SMILESCn1c(O)c(/C=N/c2ncnc3nc[nH]c23)c(=O)n(C)c1=O
InChIInChI=1S/C12H11N7O3/c1-18-10(20)6(11(21)19(2)12(18)22)3-13-8-7-9(15-4-14-7)17-5-16-8/h3-5,20H,1-2H3,(H,14,15,16,17)/b13-3+
InChIKeyYQVBSSPMJQPDBY-QLKAYGNNSA-N
XLogP-0.79
TPSA131.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)pyrimidine-2,4-dione (CID 1425165) is 6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)pyrimidine-2,4-dione is Cn1c(O)c(/C=N/c2ncnc3nc[nH]c23)c(=O)n(C)c1=O.
What is the InChIKey of 6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)pyrimidine-2,4-dione?
The InChIKey is YQVBSSPMJQPDBY-QLKAYGNNSA-N. The full InChI is InChI=1S/C12H11N7O3/c1-18-10(20)6(11(21)19(2)12(18)22)3-13-8-7-9(15-4-14-7)17-5-16-8/h3-5,20H,1-2H3,(H,14,15,16,17)/b13-3+.
What are the key properties of 6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)pyrimidine-2,4-dione?
6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)pyrimidine-2,4-dione has a molecular weight of 301.27 g/mol, XLogP of -0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 1425165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).