ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate

C11H13N5O3 — CID 63899088

IUPACethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C11H13N5O3/c1-2-19-8(18)3-7(17)4-16-6-15-9-10(12)13-5-14-11(9)16/h5-6H,2-4H2,1H3,(H2,12,13,14)
InChIKeyMVHQKDABMLAHTP-UHFFFAOYSA-N
MW263.26 g/mol
LogP-0.07
Rot. Bonds5

About ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate

ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate (PubChem CID 63899088) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
PubChem CID63899088
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Nameethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C11H13N5O3/c1-2-19-8(18)3-7(17)4-16-6-15-9-10(12)13-5-14-11(9)16/h5-6H,2-4H2,1H3,(H2,12,13,14)
InChIKeyMVHQKDABMLAHTP-UHFFFAOYSA-N
XLogP-0.07
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
2-[[2-(6-aminopurin-9-yl)acetyl]amino]ethylazanium
CID 4184659
methyl 4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate
CID 585243
N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-(2-oxobutyl)acetamide;tetrakis(N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-(2-oxopropyl)acetamide)
CID 159289432
9-[2-(phosphorosomethoxy)prop-2-enyl]purin-6-amine
CID 166551576
ethyl 2-[6-(benzylamino)purin-9-yl]acetate
CID 172815770
9-nonylpurin-6-amine
CID 3816519
2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone
CID 62023863
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
ethyl 2-[6-(4-methoxyphenyl)purin-9-yl]acetate
CID 134850644
[2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate
CID 70449513

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate (CID 63899088) is ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate is CCOC(=O)CC(=O)Cn1cnc2c(N)ncnc21.
What is the InChIKey of ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate?
The InChIKey is MVHQKDABMLAHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3/c1-2-19-8(18)3-7(17)4-16-6-15-9-10(12)13-5-14-11(9)16/h5-6H,2-4H2,1H3,(H2,12,13,14).
What are the key properties of ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate?
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate has a molecular weight of 263.26 g/mol, XLogP of -0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate is sourced from PubChem (CID 63899088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).