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Xanthosine, 8-bromo-(7CI,8CI,9CI)(CAS No. 3001-46-5)

Xanthosine, 8-bromo-(7CI,8CI,9CI) C10H11BrN4O6 (cas 3001-46-5) Molecular Structure

3001-46-5 Structure

Identification and Related Records

【Name】
Xanthosine, 8-bromo-(7CI,8CI,9CI)
【Iupac name】
8-bromo-9-[(2R,3R,4S,5R)-3,
4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
【CAS Registry number】
3001-46-5
【Synonyms】
8-Bromoxanthosine
NSC 79215
【EINECS(EC#)】
221-081-0
【Molecular Formula】
C10H11 Br N4 O6 (Products with the same molecular formula)
【Molecular Weight】
363.1215
【Inchi】
InChI=1/C10H11BrN4O6/c11-9-12-3-6(13-10(20)14-7(3)19)15(9)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H2,13,14,19,20)
【Canonical SMILES】
C(C1C(C(C(O1)N2C3=C(C(=O)NC(=O)N3)N=C2Br)O)O)O
【Isomers smiles】
C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=O)N3)N=C2Br)O)O)O
【MOL File】
3001-46-5.mol

Chemical and Physical Properties

【Density】
2.62g/cm3
【Boiling Point】
°Cat760mmHg
【Refractive Index】
1.958
【Flash Point】
°C
【Computed Properties】
Molecular Weight:363.12154 [g/mol]
Molecular Formula:C10H11BrN4O6
XLogP3-AA:-1.4
H-Bond Donor:5
H-Bond Acceptor:6
Rotatable Bond Count:2
Tautomer Count:9
Exact Mass:361.986197
MonoIsotopic Mass:361.986197
Topological Polar Surface Area:146
Heavy Atom Count:21
Formal Charge:0
Complexity:467
Isotope Atom Count:0
Defined Atom Stereocenter Count:4
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:6
Feature 3D Donor Count:5
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:3
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:13

Supplier Location

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Diamond member Jinlan Pharm-Drugs Technology Co., Limited
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-571-85829152

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