methyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate

C8H9N5O3 — CID 136707556

IUPACmethyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate
SMILESCOC(=O)Cn1cnc2nc(N)[nH]c(=O)c21
InChIInChI=1S/C8H9N5O3/c1-16-4(14)2-13-3-10-6-5(13)7(15)12-8(9)11-6/h3H,2H2,1H3,(H3,9,11,12,15)
InChIKeyDQQLXXKKUYHTCD-UHFFFAOYSA-N
MW223.19 g/mol
LogP-1.13
Rot. Bonds2

About methyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate

methyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate (PubChem CID 136707556) has the molecular formula C8H9N5O3 and a molecular weight of 223.19 g/mol. Its IUPAC name is methyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate
PubChem CID136707556
Molecular FormulaC8H9N5O3
Molecular Weight223.19 g/mol
Exact Mass223.07
IUPAC Namemethyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate
SMILESCOC(=O)Cn1cnc2nc(N)[nH]c(=O)c21
InChIInChI=1S/C8H9N5O3/c1-16-4(14)2-13-3-10-6-5(13)7(15)12-8(9)11-6/h3H,2H2,1H3,(H3,9,11,12,15)
InChIKeyDQQLXXKKUYHTCD-UHFFFAOYSA-N
XLogP-1.13
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate
CID 135743909
2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride
CID 135845144
2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135429910
2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one
CID 135474619
2-amino-7-(prop-2-enoxymethyl)-1H-purin-6-one
CID 137182486
2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid
CID 135542239
2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one
CID 135488878
[6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid
CID 135503760
2-amino-7-[(1-amino-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one
CID 135779127
(2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid
CID 135526601
2-amino-7-hydroxy-1H-purin-6-one;hydrobromide
CID 135666783
2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
CID 135405774

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate?
The IUPAC name of methyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate (CID 136707556) is methyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate.
What is the SMILES notation for methyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate?
The canonical SMILES for methyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate is COC(=O)Cn1cnc2nc(N)[nH]c(=O)c21.
What is the InChIKey of methyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate?
The InChIKey is DQQLXXKKUYHTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O3/c1-16-4(14)2-13-3-10-6-5(13)7(15)12-8(9)11-6/h3H,2H2,1H3,(H3,9,11,12,15).
What are the key properties of methyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate?
methyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate has a molecular weight of 223.19 g/mol, XLogP of -1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate is sourced from PubChem (CID 136707556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).