1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione

C15H18N8O4 — CID 25434

IUPAC1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C8H10N4O2.C7H8N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h4H,1-3H3;3H,1-2H3,(H,8,9)
InChIKeyFDGAASMEUKCILR-UHFFFAOYSA-N
MW374.36 g/mol
LogP-2.07
Rot. Bonds

About 1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione

1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione (PubChem CID 25434) has the molecular formula C15H18N8O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is 1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
PubChem CID25434
Molecular FormulaC15H18N8O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Name1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C8H10N4O2.C7H8N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h4H,1-3H3;3H,1-2H3,(H,8,9)
InChIKeyFDGAASMEUKCILR-UHFFFAOYSA-N
XLogP-2.07
TPSA134.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.36
LogP ≤ 5-2.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione (CID 25434) is 1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is FDGAASMEUKCILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2.C7H8N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h4H,1-3H3;3H,1-2H3,(H,8,9).
What are the key properties of 1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 374.36 g/mol, XLogP of -2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 25434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).