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150424-94-5 molecular structure
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{[(1R,12S,13R,14S,15R,21R,22S,23R)-3-azido-13,14,22,23-tetrahydroxy-18-oxo-17,19,24,25-tetraoxa-2,4,7,9,11-pentaaza-18λ5-phosphapentacyclo[19.2.1.112,15.02,6.05,10]pentacosa-3,5(10),6,8-tetraen-18-yl]oxy}phosphonic acid

ChemBase ID: 132538
Molecular Formular: C15H20N8O13P2
Molecular Mass: 582.312622
Monoisotopic Mass: 582.062506
SMILES and InChIs

SMILES:
c1nc2c3c(n1)n(c(n3)N=[N+]=[N-])[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(OC[C@@H]1[C@H]([C@H]([C@@H](N2)O1)O)O)OP(=O)(O)O)O)O
Canonical SMILES:
[N-]=[N+]=Nc1nc2c3n1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OC[C@H]1O[C@H](Nc2ncn3)[C@H](O)[C@@H]1O)OP(=O)(O)O
InChI:
InChI=1S/C15H20N8O13P2/c16-22-21-15-19-6-11-17-3-18-12(6)23(15)14-10(27)8(25)5(35-14)2-33-38(31,36-37(28,29)30)32-1-4-7(24)9(26)13(20-11)34-4/h3-5,7-10,13-14,24-27H,1-2H2,(H,17,18,20)(H2,28,29,30)/t4-,5-,7-,8-,9-,10-,13+,14-,38?/m1/s1
InChIKey:
VZJBHZHVGJAQMW-IDRSVVGJSA-N

Cite this record

CBID:132538 http://www.chembase.cn/molecule-132538.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(1R,12S,13R,14S,15R,21R,22S,23R)-3-azido-13,14,22,23-tetrahydroxy-18-oxo-17,19,24,25-tetraoxa-2,4,7,9,11-pentaaza-18λ5-phosphapentacyclo[19.2.1.112,15.02,6.05,10]pentacosa-3,5(10),6,8-tetraen-18-yl]oxy}phosphonic acid
IUPAC Traditional name
[(1R,12S,13R,14S,15R,21R,22S,23R)-3-azido-13,14,22,23-tetrahydroxy-18-oxo-17,19,24,25-tetraoxa-2,4,7,9,11-pentaaza-18λ5-phosphapentacyclo[19.2.1.112,15.02,6.05,10]pentacosa-3,5(10),6,8-tetraen-18-yl]oxyphosphonic acid
Synonyms
Cyclic adenosine diphosphate-ribose 8-azide
8-Azido-cyclic adenosine diphosphate-ribose
CAS Number
150424-94-5
MDL Number
MFCD01310493
PubChem SID
24891143
162226815
PubChem CID
17749230

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A6830 external link Add to cart Please log in.
Data Source Data ID
PubChem 17749230 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.4083995  H Acceptors 16 
H Donor LogD (pH = 5.5) -6.3914585 
LogD (pH = 7.4) -6.968119  Log P -5.2061133 
Molar Refractivity 118.1163 cm3 Polarizability 46.322395 Å3
Polar Surface Area 286.73 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
lyophilized powder expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A6830 external link
Application
Photoaffinity label
Linkage
Analog of cyclic ADP-ribose
Physical form
Lyophilized powder containing approx. 50% sodium chloride.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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