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137281-23-3 molecular structure
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(2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}pentanedioic acid

ChemBase ID: 70504
Molecular Formular: C20H21N5O6
Molecular Mass: 427.41064
Monoisotopic Mass: 427.14918342
SMILES and InChIs

SMILES:
C(=O)([C@H](CCC(=O)O)NC(=O)c1ccc(cc1)CCc1c2c([nH]c(nc2=O)N)[nH]c1)O
Canonical SMILES:
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCc1c[nH]c2c1c(=O)nc([nH]2)N
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-/m0/s1
InChIKey:
WBXPDJSOTKVWSJ-ZDUSSCGKSA-N

Cite this record

CBID:70504 http://www.chembase.cn/molecule-70504.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}pentanedioic acid
IUPAC Traditional name
pemetrexed
Synonyms
(S)-2-(4-(2-(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo-[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioic acid
CAS Number
137281-23-3
PubChem SID
162036219
PubChem CID
446556

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
076054 external link Add to cart Please log in.
Data Source Data ID
PubChem 446556 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6202168  H Acceptors
H Donor LogD (pH = 5.5) -2.0363986 
LogD (pH = 7.4) -5.047145  Log P 0.73427606 
Molar Refractivity 109.4496 cm3 Polarizability 40.419224 Å3
Polar Surface Area 186.97 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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