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

C18H18N12O4 — CID 68520528

IUPAC3,7-dihydropurine-2,6-dione;7H-purine;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.O=c1[nH]c(=O)c2[nH]cnc2[nH]1.c1ncc2[nH]cnc2n1
InChIInChI=1S/C8H10N4O2.C5H4N4O2.C5H4N4/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;10-4-2-3(7-1-6-2)8-5(11)9-4;1-4-5(8-2-6-1)9-3-7-4/h4H,1-3H3;1H,(H3,6,7,8,9,10,11);1-3H,(H,6,7,8,9)
InChIKeyFIUNQNZIBLQJPV-UHFFFAOYSA-N
MW466.42 g/mol
LogP-1.74
Rot. Bonds

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

3,7-dihydropurine-2,6-dione;7H-purine;1,3,7-trimethylpurine-2,6-dione (PubChem CID 68520528) has the molecular formula C18H18N12O4 and a molecular weight of 466.42 g/mol. Its IUPAC name is 3,7-dihydropurine-2,6-dione;7H-purine;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name3,7-dihydropurine-2,6-dione;7H-purine;1,3,7-trimethylpurine-2,6-dione
PubChem CID68520528
Molecular FormulaC18H18N12O4
Molecular Weight466.42 g/mol
Exact Mass466.16
IUPAC Name3,7-dihydropurine-2,6-dione;7H-purine;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.O=c1[nH]c(=O)c2[nH]cnc2[nH]1.c1ncc2[nH]cnc2n1
InChIInChI=1S/C8H10N4O2.C5H4N4O2.C5H4N4/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;10-4-2-3(7-1-6-2)8-5(11)9-4;1-4-5(8-2-6-1)9-3-7-4/h4H,1-3H3;1H,(H3,6,7,8,9,10,11);1-3H,(H,6,7,8,9)
InChIKeyFIUNQNZIBLQJPV-UHFFFAOYSA-N
XLogP-1.74
TPSA210.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 5-1.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3,7-dihydropurine-2,6-dione;7H-purine;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 3,7-dihydropurine-2,6-dione;7H-purine;1,3,7-trimethylpurine-2,6-dione (CID 68520528) is 3,7-dihydropurine-2,6-dione;7H-purine;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 3,7-dihydropurine-2,6-dione;7H-purine;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 3,7-dihydropurine-2,6-dione;7H-purine;1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=c1[nH]c(=O)c2[nH]cnc2[nH]1.c1ncc2[nH]cnc2n1.
What is the InChIKey of 3,7-dihydropurine-2,6-dione;7H-purine;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is FIUNQNZIBLQJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2.C5H4N4O2.C5H4N4/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;10-4-2-3(7-1-6-2)8-5(11)9-4;1-4-5(8-2-6-1)9-3-7-4/h4H,1-3H3;1H,(H3,6,7,8,9,10,11);1-3H,(H,6,7,8,9).
What are the key properties of 3,7-dihydropurine-2,6-dione;7H-purine;1,3,7-trimethylpurine-2,6-dione?
3,7-dihydropurine-2,6-dione;7H-purine;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 466.42 g/mol, XLogP of -1.74, 0 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydropurine-2,6-dione;7H-purine;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 68520528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).