SCS-C003857
3-amino-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-5-one
Pathway: Alkaloids
Superclass: Histidine alkaloids
Class: Imidazole alkaloids
Chemical Structure
![Structure of 3-amino-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-5-one](/scsmarinenp/static/images/structures/SCS-C003857.png)
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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
Aplysina sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Verongiida
Family
Aplysinidae
Genus
Aplysina
Species
NA
Ladd Reef
DOI:
10.1177/1934578x1000500307
· Natural Product Communications
Aplysina sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Verongiida
Family
Aplysinidae
Genus
Aplysina
Species
NA
South China Sea
· 20–38 m
· 8°39,9 N, 111°41,6 E
DOI:
10.1177/1934578x1000500307
· Natural Product Communications
Drug-likeness (Lipinski Ro5)
Molecular Weight
152.2 Da
Threshold ≤ 500
ALogP
-0.42
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C6H8N4O
Molecular Weight:
152.1600 Da
SMILES:
Nc1ncc2n1C(=O)NCC2
InChIKey:
AWKUXPMSCYSGIT-UHFFFAOYSA-N
InChI:
InChI=1S/C6H8N4O/c7-5-9-3-4-1-2-8-6(11)10(4)5/h3H,1-2H2,(H2,7,9)(H,8,11)
Calculated Properties
ALogP:
-0.421 lipophilicity
TPSA:
72.94 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003857
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Histidine alkaloids
NPClassifier Class:
Imidazole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.