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100650-75-7 | Thiopyrano[3,4-d]imidazole-4-methanamine, N-cyclopentyl-1,4,6,7-tetrahydro-, (2E)-2-butenedioate (1:1) (9CI)
CAS No: 100650-75-7 Catalog No: AG0002KR MDL No:
Product Description
Catalog Number:
AG0002KR
Chemical Name:
Thiopyrano[3,4-d]imidazole-4-methanamine, N-cyclopentyl-1,4,6,7-tetrahydro-, (2E)-2-butenedioate (1:1) (9CI)
CAS Number:
100650-75-7
Molecular Formula:
C16H23N3O4S
Molecular Weight:
353.4365
IUPAC Name:
but-2-enedioic acid;4-[(cyclopentylamino)methyl]-1-sulfanylpyrano[3,4-d]imidazole-4,6,7-trithiol
InChI:
InChI=1S/C12H17N3OS4.C4H4O4/c17-9-8-10(14-6-15(8)20)12(19,16-11(9)18)5-13-7-3-1-2-4-7;5-3(6)1-2-4(7)8/h6-7,13,17-20H,1-5H2;1-2H,(H,5,6)(H,7,8)
InChI Key:
OIUZLMFUYNTISO-UHFFFAOYSA-N
SMILES:
C1CCC(C1)NCC1SCCc2c1nc[nH]2.OC(=O)/C=C/C(=O)O
Properties
Complexity:
535
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
463.036g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
463.6g/mol
Monoisotopic Mass:
463.036g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
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