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2H-Pyrrolo[2,3-d]pyrimidine-2-thione,4-amino-1,3-dihydro- (98198-24-4)

Identification
Name:2H-Pyrrolo[2,3-d]pyrimidine-2-thione,4-amino-1,3-dihydro-
Synonyms:2H-Pyrrolo[2,3-d]pyrimidine-2-thione,4-amino-1,7-dihydro- (9CI);7H-Pyrrolo[2,3-d]pyrimidine-2-thiol, 4-amino- (6CI);
CAS:98198-24-4
Molecular Formula: C6H6N4S
Molecular Weight: 166.20
InChI: InChI=1/C6H6N4S/c7-4-3-1-2-8-5(3)10-6(11)9-4/h1-2H,(H4,7,8,9,10,11)
Molecular Structure: (C6H6N4S) 2H-Pyrrolo[2,3-d]pyrimidine-2-thione,4-amino-1,7-dihydro- (9CI);7H-Pyrrolo[2,3-d]pyrimidine-2-thiol,...
Properties
Density:1.81
Refractive index:1.926
Specification:

The systematic name of 4-Amino-7H-pyrrolo[2,3-d]pyrimidine-2-thiol is 4-amino-5H-pyrrolo[3,2-d]pyrimidine-2-thiol. With the CAS registry number 98198-24-4, it is also named as 5H-pyrrolo[3,2-d]pyrimidine-2-thiol, 4-amino-. The product's categories are Heterocycle Intermediates; Pyrimidines. The molecular formula is C6H6N4S and molecular weight is 166.20. And it is commonly used as pharmaceutical intermediate.

The other characteristics of 4-Amino-7H-pyrrolo[2,3-d]pyrimidine-2-thiol can be summarized as: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 106.39 Å2; (11)Index of Refraction: 1.876; (12)Molar Refractivity: 47.123 cm3; (13)Molar Volume: 103.21 cm3; (14)Polarizability: 18.681×10-24 cm3; (15)Surface Tension: 108.809 dyne/cm; (16)Density: 1.61 g/cm3; (17)Flash Point: 257.73 °C; (18)Enthalpy of Vaporization: 77.16 kJ/mol; (19)Boiling Point: 502.545 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C. 

People can use the following data to convert to the molecule structure.
1. SMILES:c1c[nH]c2c1nc(nc2N)S
2. InChI:InChI=1/C6H6N4S/c7-5-4-3(1-2-8-4)9-6(11)10-5/h1-2,8H,(H3,7,9,10,11)
3. InChIKey:ULXOMYAKAXAVOA-UHFFFAOYAZ
4. Std. InChI:InChI=1S/C6H6N4S/c7-5-4-3(1-2-8-4)9-6(11)10-5/h1-2,8H,(H3,7,9,10,11) 
5. Std. InChIKey:ULXOMYAKAXAVOA-UHFFFAOYSA-N

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