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653-63-4 molecular structure
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{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

ChemBase ID: 102393
Molecular Formular: C10H14N5O6P
Molecular Mass: 331.221821
Monoisotopic Mass: 331.06816982
SMILES and InChIs

SMILES:
c1nc(c2c(n1)n(cn2)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O)O)N
Canonical SMILES:
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cnc2c1ncnc2N
InChI:
InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKey:
KHWCHTKSEGGWEX-RRKCRQDMSA-N

Cite this record

CBID:102393 http://www.chembase.cn/molecule-102393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
IUPAC Traditional name
DAMP
Synonyms
2'-DEOXYADENOSINE-5'-MONOPHOSPHATE FREE ACID
Deoxyadenosine monophosphate
CAS Number
653-63-4
EC Number
211-503-1
PubChem SID
162091219
PubChem CID
621
12599
CHEBI ID
17713
Chemspider ID
12079
MeSH Name
Deoxyadenosine+monophosphate
Wikipedia Title
Deoxyadenosine_monophosphate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02101482 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2339159  H Acceptors
H Donor LogD (pH = 5.5) -3.852102 
LogD (pH = 7.4) -4.8394957  Log P -4.291129 
Molar Refractivity 72.5578 cm3 Polarizability 28.37536 Å3
Polar Surface Area 165.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Purity
98-100% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia
MP Biomedicals - 02101482 external link
Free Acid
White crystalline powder
Purity: 98-100%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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