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10212-25-6 molecular structure
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(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-ol hydrochloride

ChemBase ID: 312782
Molecular Formular: C9H12ClN3O4
Molecular Mass: 261.66228
Monoisotopic Mass: 261.05163356
SMILES and InChIs

SMILES:
c1n2c(nc(=N)c1)O[C@@H]1[C@H]2O[C@@H]([C@H]1O)CO.Cl
Canonical SMILES:
OC[C@H]1O[C@@H]2[C@H]([C@@H]1O)Oc1n2ccc(=N)n1.Cl
InChI:
InChI=1S/C9H11N3O4.ClH/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8;/h1-2,4,6-8,10,13-14H,3H2;1H/t4-,6-,7+,8-;/m1./s1
InChIKey:
KZOWNALBTMILAP-JBMRGDGGSA-N

Cite this record

CBID:312782 http://www.chembase.cn/molecule-312782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-ol hydrochloride
IUPAC Traditional name
(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-ol hydrochloride
Synonyms
Cyclocytidine HCl
CAS Number
10212-25-6

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S1973 external link Add to cart
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Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.978742  H Acceptors
H Donor LogD (pH = 5.5) -1.1883035 
LogD (pH = 7.4) -1.1879807  Log P -1.1879754 
Molar Refractivity 62.4472 cm3 Polarizability 20.28107 Å3
Polar Surface Area 98.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Others expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

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PATENTS

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