2H-Purine-2-thione, 6-amino-3,7-dihydro-

HCID 1502011

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Basic information

CAS: 3647-48-1
Standard SMILES: Nc1[nH]c(=S)nc2nc[nH]c12
InChIKey: LQJZZLRZEPKRRQ-UHFFFAOYSA-N
Molecular formula: C5H5N5S
Average molar mass: 167.19 g/mol
Monoisotopic mass: 167.02656616

Names & identifiers

Preferred name: 2H-Purine-2-thione, 6-amino-3,7-dihydro-
IUPAC: 6-amino-1,7-dihydropurine-2-thione
English name: 6-Amino-2-mercaptopurine
Molecular formula: C5H5N5S
Molecular weight: 167.19

Names & synonyms

2-Mercapto-6-aminopurine6-Amino-2-mercaptopurineIsoguanine, thio-6-Aminopurine-2-thiolPurine-2-thiol, 6-amino-NSC 52758AI3-522362H-Purine-2-thione, 6-amino-3,7-dihydro-RefChem:4843213647-48-12-Mercaptoadenine6-Amino-7H-purine-2-thiol

Show more names

6-amino-purine-2-thioMercaptopurine Impurity 106-Amino-2-mercapto-9H-purine6-amino-1,3-dihydro-2h-purine-2-thion6-Amino-1,7-dihydro-2H-purine-2-thione

2-Thioadenine2H-Purine-2-thione, 6-amino-1,3-dihydro-936-24-36-amino-1,7-dihydropurine-2-thione6-Amino-3,7-Dihydro-2h-Purine-2-Thione6-Amino-1,9-Dihydro-2h-Purine-2-Thione43X4752BZWNSC-52758

Database identifiers

CAS: 3647-48-1
PubChem CID: 1502011
DTXSID: DTXSID4063113
UNII: 43X4752BZW
Nikkaji: J2.186E

Properties

Computed structural properties

XLogP: -1.1
Topological polar surface area: 107 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 313

Physicochemical properties

Boiling point: 273.3 · 273.3±50.0 °C(Predicted)
Density: 2.08 · 2.08±0.1 g/cm3(Predicted)
pka: 5.81 · 5.81±0.40(Predicted)
FDA UNII: 43 X4752BZW · 43X4752BZW
EPA Substance Registry System: 2 H-Purine-2-thione, · 2H-Purine-2-thione, 6-amino-1,3-dihydro- (3647-48-1)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
TSCA: TSCA listed

Safety & regulation

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H312-H332
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501