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134811-22-6

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Basic Information
CAS No.: 134811-22-6
Name: 8-Aza-6-hydroxy-2-mercaptopurine
Molecular Structure:
Molecular Structure of 134811-22-6 (8-Aza-6-hydroxy-2-mercaptopurine)
Formula: C4H3N5OS
Molecular Weight: 169.16
Synonyms: 7H-1,2,3-Triazolo[4,5-d]pyrimidin-7-one, 2,3,5,6-tetrahydro-5-thioxo-;4H-1,2,3-Triazolo[4,5-d]pyrimidin-4-one, 2,5,6,7-tetrahydro-6-thioxo- (9CI);5-Thioxo-2,3,5,6-tetrahydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one;
EINECS: 250-710-1
Density: 2.43 g/cm3
PSA: 126.38000
LogP: -0.25780
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Specification

The 8-Aza-6-hydroxy-2-mercaptopurine, with the CAS registry number 134811-22-6, is also known as 7H-1,2,3-Triazolo[4,5-d]pyrimidin-7-one, 2,3,5,6-tetrahydro-5-thioxo-. This chemical's molecular formula is C4H3N5OS and molecular weight is 169.16. What's more, its systematic name is 5-Thioxo-2,3,5,6-tetrahydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one.

Physical properties of 8-Aza-6-hydroxy-2-mercaptopurine are: (1)ACD/LogP: -2.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.96; (4)ACD/LogD (pH 7.4): -4.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 83.6 Å2; (13)Index of Refraction: 2.22; (14)Molar Refractivity: 39.32 cm3; (15)Molar Volume: 69.3 cm3; (16)Polarizability: 15.58×10-24 cm3; (17)Surface Tension: 126.2 dyne/cm; (18)Density: 2.43 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1/C2=N/NNC2=N\C(=S)N1
(2)InChI: InChI=1S/C4H3N5OS/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)
(3)InChIKey: YLORBLDFYRRZLA-UHFFFAOYSA-N