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103213-55-4 molecular structure
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[(3-hydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl)methoxy]phosphonic acid sodium

ChemBase ID: 130946
Molecular Formular: C12H14N5NaO6P
Molecular Mass: 378.232991
Monoisotopic Mass: 378.0579391
SMILES and InChIs

SMILES:
c1cn2cnc3c(c2n1)ncn3C1CC(C(O1)COP(=O)(O)O)O.[Na]
Canonical SMILES:
OC1CC(OC1COP(=O)(O)O)n1cnc2c1ncn1c2ncc1.[Na]
InChI:
InChI=1S/C12H14N5O6P.Na/c18-7-3-9(23-8(7)4-22-24(19,20)21)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17;/h1-2,5-9,18H,3-4H2,(H2,19,20,21);
InChIKey:
CRICDNLLDOSMFW-UHFFFAOYSA-N

Cite this record

CBID:130946 http://www.chembase.cn/molecule-130946.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3-hydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl)methoxy]phosphonic acid sodium
IUPAC Traditional name
(3-hydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl)methoxyphosphonic acid sodium
Synonyms
1,N6-Etheno-2′-deoxyadenosine 5′-monophosphate sodium salt
CAS Number
103213-55-4
MDL Number
MFCD00056768
PubChem SID
162225224
24894534
PubChem CID
16219316

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 16219316 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2516961  H Acceptors
H Donor LogD (pH = 5.5) -3.9783697 
LogD (pH = 7.4) -5.0915956  Log P -3.7179263 
Molar Refractivity 78.954 cm3 Polarizability 31.056107 Å3
Polar Surface Area 144.23 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
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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