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155405-80-4 molecular structure
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methyl 4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)benzoate

ChemBase ID: 160023
Molecular Formular: C16H16N4O3
Molecular Mass: 312.32324
Monoisotopic Mass: 312.12224039
SMILES and InChIs

SMILES:
c1(nc(=O)c2c([nH]1)[nH]cc2CCc1ccc(cc1)C(=O)OC)N
Canonical SMILES:
COC(=O)c1ccc(cc1)CCc1c[nH]c2c1c(=O)nc([nH]2)N
InChI:
InChI=1S/C16H16N4O3/c1-23-15(22)10-5-2-9(3-6-10)4-7-11-8-18-13-12(11)14(21)20-16(17)19-13/h2-3,5-6,8H,4,7H2,1H3,(H4,17,18,19,20,21)
InChIKey:
GDEKSBCRJKAARB-UHFFFAOYSA-N

Cite this record

CBID:160023 http://www.chembase.cn/molecule-160023.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)benzoate
IUPAC Traditional name
methyl 4-(2-{2-amino-4-oxo-1H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)benzoate
Synonyms
4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid Methyl Ester
4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid Methyl Ester
CAS Number
155405-80-4
PubChem SID
162254158
PubChem CID
11023369

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A604950 external link Add to cart
PubChem 11023369 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 11023369 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.184041  H Acceptors
H Donor LogD (pH = 5.5) 2.7235787 
LogD (pH = 7.4) 2.71694  Log P 2.7236872 
Molar Refractivity 86.1309 cm3 Polarizability 31.617777 Å3
Polar Surface Area 109.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A604950 external link
An intermediate in the preparation of Pemetrexed Disodium (P219500) and its derivatives as anticancer agents.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Min, T. et al.: Med. Chem. Res., 18, 495 (2009)
  • • Ma, Y. et al.: Zhong. Xin. Zaz., 16, 134 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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