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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
CHEBI:62876 - LDW639
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ChEBI Name
LDW639
ChEBI ID
CHEBI:62876
Definition
A thiopyranopyrimidine that is 1,5,7,8-tetrahydro-4
H
-thiino[4,3-
d
]pyrimidin-4-one which is substituted at position 2 by a
p
-(aminomethyl)phenyl group.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Margaret Duesbury
Supplier Information
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Molfile
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Molfile
Formula
C14H15N3OS
Net Charge
0
Average Mass
273.355
Monoisotopic Mass
273.09358
InChI
InChI=1S/C14H15N3OS/c15-
7-
9-
1-
3-
10(4-
2-
9)
13-
16-
12-
5-
6-
19-
8-
11(12)
14(18)
17-
13/h1-
4H,5-
8,15H2,(H,16,17,18)
InChIKey
JIFVMXFPCPTMIM-UHFFFAOYSA-N
SMILES
C=12CSCCC1N=C(NC2=O)C=3C=CC(=CC3)CN
Roles Classification
Chemical Role
(s):
Bronsted base
A molecular entity capable of accepting a hydron from a donor (Br
o
nsted acid).
(via
organic amino compound
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
LDW639 (
CHEBI:62876
)
is a
organic sulfide (
CHEBI:16385
)
LDW639 (
CHEBI:62876
)
is a
primary amino compound (
CHEBI:50994
)
LDW639 (
CHEBI:62876
)
is a
thiopyranopyrimidine (
CHEBI:62886
)
IUPAC Name
2-[4-(aminomethyl)phenyl]-3,5,7,8-tetrahydro-4
H
-thiino[4,3-
d
]pyrimidin-4-one
Citation
Type
Source
19759537
PubMed citation
SUBMITTER
Last Modified
22 February 2019