7,9-dihydro-3H-purine-2,6,8-trione;1,3,7-trimethylpurine-2,6-dione

C13H14N8O5 — CID 90404483

IUPAC7,9-dihydro-3H-purine-2,6,8-trione;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
InChIInChI=1S/C8H10N4O2.C5H4N4O3/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;10-3-1-2(7-4(11)6-1)8-5(12)9-3/h4H,1-3H3;(H4,6,7,8,9,10,11,12)
InChIKeySEFZGRHXCUTRIX-UHFFFAOYSA-N
MW362.31 g/mol
LogP-2.80
Rot. Bonds

About 7,9-dihydro-3H-purine-2,6,8-trione;1,3,7-trimethylpurine-2,6-dione

7,9-dihydro-3H-purine-2,6,8-trione;1,3,7-trimethylpurine-2,6-dione (PubChem CID 90404483) has the molecular formula C13H14N8O5 and a molecular weight of 362.31 g/mol. Its IUPAC name is 7,9-dihydro-3H-purine-2,6,8-trione;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name7,9-dihydro-3H-purine-2,6,8-trione;1,3,7-trimethylpurine-2,6-dione
PubChem CID90404483
Molecular FormulaC13H14N8O5
Molecular Weight362.31 g/mol
Exact Mass362.11
IUPAC Name7,9-dihydro-3H-purine-2,6,8-trione;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
InChIInChI=1S/C8H10N4O2.C5H4N4O3/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;10-3-1-2(7-4(11)6-1)8-5(12)9-3/h4H,1-3H3;(H4,6,7,8,9,10,11,12)
InChIKeySEFZGRHXCUTRIX-UHFFFAOYSA-N
XLogP-2.80
TPSA176.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 5-2.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1,3,7-trimethylpurine-2,6-dione
CID 131953138
9-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 66887227
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
methylidenepalladium;1,3,7-trimethylpurine-2,6-dione
CID 175189767
hydroxysilane;1,3,7-trimethylpurine-2,6-dione
CID 159880606
methoxymethane;1,3,7-trimethylpurine-2,6-dione
CID 175086770
ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
CID 122445304
acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione
CID 70407407
3-amino-1,7-dimethylpurine-2,6-dione
CID 14612981
7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione
CID 13001301
butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione
CID 174188609
2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione)
CID 139144451

Frequently Asked Questions

What is the IUPAC name of 7,9-dihydro-3H-purine-2,6,8-trione;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 7,9-dihydro-3H-purine-2,6,8-trione;1,3,7-trimethylpurine-2,6-dione (CID 90404483) is 7,9-dihydro-3H-purine-2,6,8-trione;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 7,9-dihydro-3H-purine-2,6,8-trione;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 7,9-dihydro-3H-purine-2,6,8-trione;1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1.
What is the InChIKey of 7,9-dihydro-3H-purine-2,6,8-trione;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is SEFZGRHXCUTRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2.C5H4N4O3/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;10-3-1-2(7-4(11)6-1)8-5(12)9-3/h4H,1-3H3;(H4,6,7,8,9,10,11,12).
What are the key properties of 7,9-dihydro-3H-purine-2,6,8-trione;1,3,7-trimethylpurine-2,6-dione?
7,9-dihydro-3H-purine-2,6,8-trione;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 362.31 g/mol, XLogP of -2.80, 0 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dihydro-3H-purine-2,6,8-trione;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 90404483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).