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30275-80-0 molecular structure
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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

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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
30275-80-0
PubChem SID
162226095
PubChem CID
71308476

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B6758 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308476 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7361069  H Acceptors
H Donor 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
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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