-
N-(9-{2,7-dihydroxy-2-oxo-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-6-yl}-9H-purin-6-yl)benzamide
-
ChemBase ID:
131818
-
Molecular Formular:
C17H16N5O7P
-
Molecular Mass:
433.312001
-
Monoisotopic Mass:
433.07873451
-
SMILES and InChIs
SMILES:
c1ccc(cc1)C(=O)Nc1c2c(ncn1)n(cn2)C1C(C2C(O1)COP(=O)(O2)O)O
Canonical SMILES:
OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2NC(=O)c1ccccc1
InChI:
InChI=1S/C17H16N5O7P/c23-12-13-10(6-27-30(25,26)29-13)28-17(12)22-8-20-11-14(18-7-19-15(11)22)21-16(24)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,23H,6H2,(H,25,26)(H,18,19,21,24)
InChIKey:
NXYCBMGKNCJXIC-UHFFFAOYSA-N
-
Cite this record
CBID:131818 http://www.chembase.cn/molecule-131818.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-(9-{2,7-dihydroxy-2-oxo-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-6-yl}-9H-purin-6-yl)benzamide
|
|
|
IUPAC Traditional name
|
N-(9-{2,7-dihydroxy-2-oxo-tetrahydro-4H-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-6-yl}purin-6-yl)benzamide
|
|
|
Synonyms
|
N6-Benzoyladenosine 3′:5′-cyclic monophosphate
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
1.7361069
|
H Acceptors
|
8
|
H Donor
|
3
|
LogD (pH = 5.5)
|
-1.7527255
|
LogD (pH = 7.4)
|
-1.8013359
|
Log P
|
-0.34567618
|
Molar Refractivity
|
101.1226 cm3
|
Polarizability
|
39.26842 Å3
|
Polar Surface Area
|
157.92 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
German water hazard class
|
3
|
Show
data source
|
|
Personal Protective Equipment
|
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent