ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione

C10H16N4O4 — CID 122445304

IUPACethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.OCCO
InChIInChI=1S/C8H10N4O2.C2H6O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;3-1-2-4/h4H,1-3H3;3-4H,1-2H2
InChIKeyVQACSWQLTMNCSZ-UHFFFAOYSA-N
MW256.26 g/mol
LogP-2.06
Rot. Bonds1

About ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione

ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione (PubChem CID 122445304) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Nameethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
PubChem CID122445304
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Nameethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.OCCO
InChIInChI=1S/C8H10N4O2.C2H6O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;3-1-2-4/h4H,1-3H3;3-4H,1-2H2
InChIKeyVQACSWQLTMNCSZ-UHFFFAOYSA-N
XLogP-2.06
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-2.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1,3,7-trimethylpurine-2,6-dione
CID 131953138
hydroxysilane;1,3,7-trimethylpurine-2,6-dione
CID 159880606
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione
CID 174188609
methylidenepalladium;1,3,7-trimethylpurine-2,6-dione
CID 175189767
methoxymethane;1,3,7-trimethylpurine-2,6-dione
CID 175086770
acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione
CID 70407407
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione
CID 66888672
2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione)
CID 139144451
7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione
CID 13001301
3-amino-1,7-dimethylpurine-2,6-dione
CID 14612981

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione (CID 122445304) is ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2C)n(C)c1=O.OCCO.
What is the InChIKey of ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is VQACSWQLTMNCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2.C2H6O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;3-1-2-4/h4H,1-3H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione?
ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 256.26 g/mol, XLogP of -2.06, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 122445304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).