5-Iodo-2'-deoxycytidine

CAT: 0063-12068825Size: 1 gDry Ice: NoHazardous: No

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CAT#:0063-12068825Size:1 g

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CAS Number

611-53-0

Chemical Information

Ibacitabine

Ibacitabine is a pyrimidine 2'-deoxyribonucleoside.

CAS Number	611-53-0
PubChem CID	65050
IUPAC Name	4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
Molecular Formula	C9H12IN3O4
Molecular Weight	353.11
XLogP	-0.7
Topological Polar Surface Area	108
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	17
Formal Charge	0
Complexity	398

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)I)CO)O

InChI

InChI=1S/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1

InChIKey

WEVJJMPVVFNAHZ-RRKCRQDMSA-N

Chemical Structure

2D Structure

CAS: 611-53-0

CID: 65050

Formula: C9H12IN3O4

MW: 353.11

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	353.11
XLogP3	-0.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	352.98725
Monoisotopic Mass	352.98725
Topological Polar Surface Area	108 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	398
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
16207766	5-Methyl-2'-deoxycytidine
12808224	2'-Deoxycytidine-5'-monophosphate
12808224-1g	2'-Deoxycytidine-5'-monophosphate
16207766-1g	5-Methyl-2'-deoxycytidine
54635351	5-Bromo-2'-deoxycytidine
54635351-1g	5-Bromo-2'-deoxycytidine
52321233-1g	2'-Deoxycytidine
52321233	2'-Deoxycytidine
27287319-1g	5-Iodo-2-deoxyuridine
27287319-01	5-Iodo-2-deoxyuridine

Catalog	Name
sc-221029A	5-Iodo-2'-deoxycytidine
N-2023	5-Iodo-2'-deoxycytidine-5'-Triphosphate
B-07-25MG	5'-Iodo-N4-benzoyl-2'-deoxycytidine
234244-01	5-Iodo-2'-deoxycytidine 99+% (HPLC)
NC167225-01	5-Cyano-2'-deoxycytidine
NA12830	5-Acetoxymethyl-2'-deoxycytidine
HY-129861-01	5'-Ethynyl-2'-deoxycytidine
161911	5-Hydroxy-2’-deoxycytidine
TRC-H946630-1MG	5-(Hydroxymethyl)-2’-deoxycytidine
MBS6085566-01	5-Aza-2'-deoxycytidine