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

C12H20N4O4 — CID 174188609

IUPACbutane-1,3-diol;1,3,7-trimethylpurine-2,6-dione
SMILESCC(O)CCO.Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C8H10N4O2.C4H10O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-4(6)2-3-5/h4H,1-3H3;4-6H,2-3H2,1H3
InChIKeyDCIFZKNKXVTAQE-UHFFFAOYSA-N
MW284.32 g/mol
LogP-1.28
Rot. Bonds2

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

butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione (PubChem CID 174188609) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Namebutane-1,3-diol;1,3,7-trimethylpurine-2,6-dione
PubChem CID174188609
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Namebutane-1,3-diol;1,3,7-trimethylpurine-2,6-dione
SMILESCC(O)CCO.Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C8H10N4O2.C4H10O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-4(6)2-3-5/h4H,1-3H3;4-6H,2-3H2,1H3
InChIKeyDCIFZKNKXVTAQE-UHFFFAOYSA-N
XLogP-1.28
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
CID 122445304
1,3,7-trimethylpurine-2,6-dione
CID 131953138
hydroxysilane;1,3,7-trimethylpurine-2,6-dione
CID 159880606
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
methoxymethane;1,3,7-trimethylpurine-2,6-dione
CID 175086770
methylidenepalladium;1,3,7-trimethylpurine-2,6-dione
CID 175189767
acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione
CID 70407407
2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione
CID 66888672
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;1,3,7-trimethylpurine-2,6-dione
CID 141122419

Frequently Asked Questions

What is the IUPAC name of butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione (CID 174188609) is butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione is CC(O)CCO.Cn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is DCIFZKNKXVTAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2.C4H10O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-4(6)2-3-5/h4H,1-3H3;4-6H,2-3H2,1H3.
What are the key properties of butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione?
butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 284.32 g/mol, XLogP of -1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 174188609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).