Home > Compound List > Compound details
16321-99-6 molecular structure
click picture or here to close

[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2-amino-6-chloro-9H-purin-9-yl)oxolan-2-yl]methyl acetate

ChemBase ID: 159941
Molecular Formular: C16H18ClN5O7
Molecular Mass: 427.79642
Monoisotopic Mass: 427.08947562
SMILES and InChIs

SMILES:
n1c(nc2c(c1Cl)ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)N
Canonical SMILES:
CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1cnc2c1nc(N)nc2Cl)COC(=O)C
InChI:
InChI=1S/C16H18ClN5O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(17)20-16(18)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3,(H2,18,20,21)/t9-,11-,12-,15-/m1/s1
InChIKey:
HLVGVJFVAKPFOZ-SDBHATRESA-N

Cite this record

CBID:159941 http://www.chembase.cn/molecule-159941.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2-amino-6-chloro-9H-purin-9-yl)oxolan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
Synonyms
6-Chloro-2’,3’,5’-tri-O-acetylguanosine
6-Chloro-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-9H-purin-2-amine
2',3',5'-Tri-O-acetyl-6-chloroguanosine
NSC 70388
2-Amino-6-chloro-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)purine
2-Amino-6-chloro-9-(2,3,5-tri-O-acetyl-beta-D-ribofuranosyl)purine
CAS Number
16321-99-6
PubChem SID
162254076
PubChem CID
10788628

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10788628 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.277569  H Acceptors
H Donor LogD (pH = 5.5) 0.14095563 
LogD (pH = 7.4) 0.14096262  Log P 0.1409627 
Molar Refractivity 96.1487 cm3 Polarizability 38.166042 Å3
Polar Surface Area 157.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Crystalline Solid expand Show data source
Melting Point
140-142°C expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle