SCS-C002618
6-aminopurine-9-carboxylic acid methyl ester
Pathway: Alkaloids
Superclass: Pseudoalkaloids
Class: Purine alkaloids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Phomopsis longicolla
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Diaporthales
Family
Diaporthaceae
Genus
Phomopsis
Species
Phomopsis longicolla
Dongzhaigang
DOI:
10.6023/cjoc201505044
· Chinese Journal of Organic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
193.2 Da
Threshold ≤ 500
ALogP
0.02
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C7H7N5O2
Molecular Weight:
193.1660 Da
SMILES:
COC(=O)n1cnc2c(N)ncnc21
InChIKey:
DOBOFKPZBGJXJI-UHFFFAOYSA-N
InChI:
InChI=1S/C7H7N5O2/c1-14-7(13)12-3-11-4-5(8)9-2-10-6(4)12/h2-3H,1H3,(H2,8,9,10)
Calculated Properties
ALogP:
0.023 lipophilicity
TPSA:
95.92 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
7
Rotatable Bonds:
0
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1429 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002618
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Pseudoalkaloids
NPClassifier Class:
Purine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.