-
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
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
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
9.184041
|
H Acceptors
|
5
|
H Donor
|
3
|
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
|
5
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent