acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione

C13H18N4O6 — CID 139072099

IUPACacetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
SMILESCC(=O)O.Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIInChI=1S/C11H14N4O4.C2H4O2/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7;1-2(3)4/h6-7H,3-5H2,1-2H3;1H3,(H,3,4)
InChIKeyNOONWZMRQCPRBA-UHFFFAOYSA-N
MW326.31 g/mol
LogP-1.10
Rot. Bonds2

About acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione

acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 139072099) has the molecular formula C13H18N4O6 and a molecular weight of 326.31 g/mol. Its IUPAC name is acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Nameacetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
PubChem CID139072099
Molecular FormulaC13H18N4O6
Molecular Weight326.31 g/mol
Exact Mass326.12
IUPAC Nameacetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
SMILESCC(=O)O.Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIInChI=1S/C11H14N4O4.C2H4O2/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7;1-2(3)4/h6-7H,3-5H2,1-2H3;1H3,(H,3,4)
InChIKeyNOONWZMRQCPRBA-UHFFFAOYSA-N
XLogP-1.10
TPSA117.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-acetamido-3-sulfanylpropanoic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 71548177
1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione
CID 18775675
1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione
CID 560178
1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione
CID 3061950
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 939665
acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione
CID 70407407
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 31310638
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731

Frequently Asked Questions

What is the IUPAC name of acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione (CID 139072099) is acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione is CC(=O)O.Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O.
What is the InChIKey of acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is NOONWZMRQCPRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4.C2H4O2/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7;1-2(3)4/h6-7H,3-5H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione?
acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 326.31 g/mol, XLogP of -1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 139072099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).