methyl 2-[2-amino-6-(2-methoxy-2-oxoethyl)sulfanylpurin-9-yl]acetate

C11H13N5O4S — CID 118949205

IUPACmethyl 2-[2-amino-6-(2-methoxy-2-oxoethyl)sulfanylpurin-9-yl]acetate
SMILESCOC(=O)CSc1nc(N)nc2c1ncn2CC(=O)OC
InChIInChI=1S/C11H13N5O4S/c1-19-6(17)3-16-5-13-8-9(16)14-11(12)15-10(8)21-4-7(18)20-2/h5H,3-4H2,1-2H3,(H2,12,14,15)
InChIKeyLOMNWDKFSWAQFZ-UHFFFAOYSA-N
MW311.32 g/mol
LogP-0.15
Rot. Bonds5

About methyl 2-[2-amino-6-(2-methoxy-2-oxoethyl)sulfanylpurin-9-yl]acetate

methyl 2-[2-amino-6-(2-methoxy-2-oxoethyl)sulfanylpurin-9-yl]acetate (PubChem CID 118949205) has the molecular formula C11H13N5O4S and a molecular weight of 311.32 g/mol. Its IUPAC name is methyl 2-[2-amino-6-(2-methoxy-2-oxoethyl)sulfanylpurin-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-amino-6-(2-methoxy-2-oxoethyl)sulfanylpurin-9-yl]acetate
PubChem CID118949205
Molecular FormulaC11H13N5O4S
Molecular Weight311.32 g/mol
Exact Mass311.07
IUPAC Namemethyl 2-[2-amino-6-(2-methoxy-2-oxoethyl)sulfanylpurin-9-yl]acetate
SMILESCOC(=O)CSc1nc(N)nc2c1ncn2CC(=O)OC
InChIInChI=1S/C11H13N5O4S/c1-19-6(17)3-16-5-13-8-9(16)14-11(12)15-10(8)21-4-7(18)20-2/h5H,3-4H2,1-2H3,(H2,12,14,15)
InChIKeyLOMNWDKFSWAQFZ-UHFFFAOYSA-N
XLogP-0.15
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-6-(2-methoxy-2-oxoethyl)sulfanylpurin-9-yl]acetate?
The IUPAC name of methyl 2-[2-amino-6-(2-methoxy-2-oxoethyl)sulfanylpurin-9-yl]acetate (CID 118949205) is methyl 2-[2-amino-6-(2-methoxy-2-oxoethyl)sulfanylpurin-9-yl]acetate.
What is the SMILES notation for methyl 2-[2-amino-6-(2-methoxy-2-oxoethyl)sulfanylpurin-9-yl]acetate?
The canonical SMILES for methyl 2-[2-amino-6-(2-methoxy-2-oxoethyl)sulfanylpurin-9-yl]acetate is COC(=O)CSc1nc(N)nc2c1ncn2CC(=O)OC.
What is the InChIKey of methyl 2-[2-amino-6-(2-methoxy-2-oxoethyl)sulfanylpurin-9-yl]acetate?
The InChIKey is LOMNWDKFSWAQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4S/c1-19-6(17)3-16-5-13-8-9(16)14-11(12)15-10(8)21-4-7(18)20-2/h5H,3-4H2,1-2H3,(H2,12,14,15).
What are the key properties of methyl 2-[2-amino-6-(2-methoxy-2-oxoethyl)sulfanylpurin-9-yl]acetate?
methyl 2-[2-amino-6-(2-methoxy-2-oxoethyl)sulfanylpurin-9-yl]acetate has a molecular weight of 311.32 g/mol, XLogP of -0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-6-(2-methoxy-2-oxoethyl)sulfanylpurin-9-yl]acetate is sourced from PubChem (CID 118949205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).