AG00FCMH

67831-84-9 | 3-sulfanylidene-2,4,9-triazabicyclo[4.3.0]nona-7,10-dien-5-one

AG00FCMH

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CAS Number	67831-84-9
Catalog Number	AG00FCMH(AGN-PC-0L56PB)
Chemical Name	3-sulfanylidene-2,4,9-triazabicyclo[4.3.0]nona-7,10-dien-5-one
IUPAC Name	2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
InChI	InChI=1S/C6H5N3OS/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)
InChI Key	QCZHCRBHXAFBDJ-UHFFFAOYSA-N
MDL Number	MFCD12196502
Molecular Formula	C6H5N3OS
Molecular Weight	167.1884
NSC Number	25976
SMILES	O=C(N1)C2=C(NC=C2)NC1=S
Synonyms	67831-84-9, 2-MERCAPTO-3H-PYRROLO[2,3-D]PYRIMIDIN-4(7H)-ONE, 7-Deaza-2-mercapto-hypoxanthine, 2-Thioxo-2,3-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4(7H)-one, 3,7-Dihydro-2-thio-4H-pyrrolo[2,3-d]pyrimidin-4-one, 2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one, MFCD12196502, NSC25976, AC1N3RJ4, CHEMBL471165, SCHEMBL5880789, SCHEMBL19731398, CTK8F7282, DTXSID10399215, QCZHCRBHXAFBDJ-UHFFFAOYSA-N, KS-00002A2H, ZX-AT003321, KM1142, NSC-25976, ZINC89221605, AKOS006283520, AKOS026675475, CS-W017838, FCH1192090, MCULE-7298555716, OR17057, PS-3940, RP02521, BL002833, AB0033621, FT-0665518, X7286, 4-Hydroxy-7H-pyrrolo[2,3-d]pyrimidine-2-thiol, 2-sulfanyl-3H,7H-pyrrolo[2,3-d]pyrimidin-4-one, 2-mercapto-7H-pyrrolo[2,3-d]pyrimidin-4(3H)-one, J-509762, 2-mercapto-7H-pyrrolo [2,3-d]pyrimidin-4(3H)-one, 2-sulfanyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one, 3,7-Dihydro-2-mercapto-4H-pyrrolo[2,3-d]pyrimidin-4-one, 3,7-Dihydro-2-sulphanyl-4H-pyrrolo[2,3-d]pyrimidin-4-one, 2-Mercapto-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one, AldrichCPR, 2-sulfanylidene-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one, 2-Sulfanylidene-1,2,3,7-tetrahydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, C6H5N3OS, CID4091939, 2-mercapto-7H-pyrrolo[2,3-d]pyrimidin-4-ol, 2-mercapto-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one, 95% - 1G 1g, 3-sulfanylidene-2,4,9-triazabicyclo[4.3.0]nona-7,10-dien-5-one,

Complexity	218
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	167.015g/mol
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	167.186g/mol
Monoisotopic Mass	167.015g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	89A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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