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20398-34-9 molecular structure
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[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

ChemBase ID: 3110
Molecular Formular: C10H15N5O10P2
Molecular Mass: 427.201122
Monoisotopic Mass: 427.02941497
SMILES and InChIs

SMILES:
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1O
Canonical SMILES:
O[C@H]1[C@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI:
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10+/m0/s1
InChIKey:
XTWYTFMLZFPYCI-FCIPNVEPSA-N

Cite this record

CBID:3110 http://www.chembase.cn/molecule-3110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
IUPAC Traditional name
@adenosine-5'-diphosphate
Synonyms
Adenosine-5'-Diphosphate
CAS Number
20398-34-9
PubChem SID
160966554
46508887
PubChem CID
5702665

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 1.7087849  H Acceptors 12 
H Donor LogD (pH = 5.5) -7.1077185 
LogD (pH = 7.4) -7.6813073  Log P -5.3408604 
Molar Refractivity 84.9414 cm3 Polarizability 33.853855 Å3
Polar Surface Area 232.6 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
Log P -1.65  LOG S -2.12 
Solubility (Water) 3.27e+00 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB03431 external link
Item Information
Drug Groups experimental
Description Adenosine 5'-(trihydrogen diphosphate). An adenine nucleotide containing two phosphate groups esterified to the sugar moiety at the 5'-position. [PubChem]

REFERENCES

REFERENCES

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PATENTS

PATENTS

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