acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione

C13H20N4O5 — CID 70407407

IUPACacetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione
SMILESCC(=O)O.CC(C)=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C8H10N4O2.C3H6O.C2H4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-3(2)4;1-2(3)4/h4H,1-3H3;1-2H3;1H3,(H,3,4)
InChIKeyFTRVNFVKHCBHBN-UHFFFAOYSA-N
MW312.33 g/mol
LogP-0.34
Rot. Bonds

About acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione

acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione (PubChem CID 70407407) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Nameacetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione
PubChem CID70407407
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Nameacetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione
SMILESCC(=O)O.CC(C)=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C8H10N4O2.C3H6O.C2H4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-3(2)4;1-2(3)4/h4H,1-3H3;1-2H3;1H3,(H,3,4)
InChIKeyFTRVNFVKHCBHBN-UHFFFAOYSA-N
XLogP-0.34
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
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
ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
CID 122445304
methoxymethane;1,3,7-trimethylpurine-2,6-dione
CID 175086770
methylidenepalladium;1,3,7-trimethylpurine-2,6-dione
CID 175189767
2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione)
CID 139144451
sodium;1,3,7-trimethylpurine-2,6-dione;benzoate
CID 23669229
2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione
CID 66888672
butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione
CID 174188609
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 acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione (CID 70407407) is acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione is CC(=O)O.CC(C)=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is FTRVNFVKHCBHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2.C3H6O.C2H4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-3(2)4;1-2(3)4/h4H,1-3H3;1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione?
acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 312.33 g/mol, XLogP of -0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 70407407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).