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(Q106029441)
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English
(2R)-2-[[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-oxomethyl]amino]pentanedioic acid
chemical compound
5-amino-5-oxo-2-(4-phenylbutanoylamino)pentanoic acid
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Statements
instance of
type of chemical entity
0 references
subclass of
chemical compound
0 references
mass
427.149183392
dalton
1 reference
based on heuristic
inferred from SMILES
stereoisomer of
pemetrexed
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
chemical formula
C₂₀H₂₁N₅O₆
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
N=c1nc(O)c2c(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
N=c1nc(O)c2c(CCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m1/s1
1 reference
stated in
ChEBI release 2021-03-01
InChIKey
WBXPDJSOTKVWSJ-CYBMUJFWSA-N
1 reference
stated in
ChEBI release 2021-03-01
PubChem CID
135565230
1 reference
stated in
ChEBI release 2021-03-01
ChEBI ID
95021
mapping relation type
exact match
2 references
stated in
ChEBI release 2021-03-01
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m1/s1
SureChEMBL ID
SCHEMBL7969
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
WBXPDJSOTKVWSJ-CYBMUJFWSA-N
UniChem compound ID
80830
1 reference
stated in
UniChem
Human Metabolome Database ID
HMDB0014780
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
WBXPDJSOTKVWSJ-CYBMUJFWSA-N
UNII
FG8Q47888S
1 reference
matched by identifier from
InChIKey
InChIKey
WBXPDJSOTKVWSJ-CYBMUJFWSA-N
Probes And Drugs ID
PD009875
0 references
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