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Basic Information
CAS No.: 101652-00-0
Name: 1-[3-(7-chloro-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2-hydroxypropyl]piperidinium hydrogen sulfate
Molecular Structure:
Molecular Structure of 101652-00-0 (1-[3-(7-chloro-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2-hydroxypropyl]piperidinium hydrogen sulfate)
Formula: C18H20ClN5O3•H2O4S
Molecular Weight: 487.96
Safety: Poison by intraperitoneal, subcutaneous and intravenous routes. See also SULFATES. When heated to decomposition it emits very toxic fumes of SOx, Cl−, and NOx.
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Chemistry

Molecular structure of 7-Chloro-10-(2-hydroxy-3-piperidinopropyl)isoalloxazine sulfate (CAS NO.101652-00-0) is:

Product Name: 7-Chloro-10-(2-hydroxy-3-piperidinopropyl)isoalloxazine sulfate
CAS Registry Number: 101652-00-0
IUPAC Name: 7-chloro-10-(2-hydroxy-3-piperidin-1-ium-1-ylpropyl)benzo[g]pteridine-2,4-dione; hydrogen sulfate
Molecular Weight: 487.91458 [g/mol]
Molecular Formula: C18H22ClN5O7S
H-Bond Donor: 4
H-Bond Acceptor: 9 
Canonical SMILES: C1CC[NH+](CC1)CC(CN2C3=C(C=C(C=C3)Cl)N=C4C2=NC(=O)NC4=O)O.OS(=O)(=O)[O-]
InChI: InChI=1S/C18H20ClN5O3.H2O4S/c19-11-4-5-14-13(8-11)20-15-16(21-18(27)22-17(15)26)24(14)10-12(25)9-23-6-2-1-3-7-23;1-5(2,3)4/h4-5,8,12,25H,1-3,6-7,9-10H2,(H,22,26,27);(H2,1,2,3,4)
InChIKey: CYZUIPUWEKTBMK-UHFFFAOYSA-N
Classification Code: Drug / Therapeutic Agent 

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 115mg/kg (115mg/kg)   Chemotherapia. Vol. 2, Pg. 96, 1961.
mouse LD50 subcutaneous 60mg/kg (60mg/kg)   Chemotherapia. Vol. 2, Pg. 96, 1961.
rat LD50 intraperitoneal 38mg/kg (38mg/kg)   Chemotherapia. Vol. 2, Pg. 96, 1961.

Safety Profile

Poison by intraperitoneal, subcutaneous and intravenous routes. See also SULFATES. When heated to decomposition it emits very toxic fumes of SOx, Cl−, and NOx.

Specification

 7-Chloro-10-(2-hydroxy-3-piperidinopropyl)isoalloxazine sulfate , its cas register number is 101652-00-0. It also can be called Isoalloxazine, 7-chloro-10-(2-hydroxy-3-piperidinopropyl)-, sulfate .