1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-1-methyl-4-(sulfooxyamino)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid

2.1.2 InChI

InChI=1S/C10H16N6O7S/c1-11-9(13-19)8-7-5(3-12-15(7)2)6(4-16(8)10(17)18)14-23-24(20,21)22/h3,6,8,14,19H,4H2,1-2H3,(H,11,13)(H,17,18)(H,20,21,22)/t6-,8-/m0/s1

2.1.3 InChI Key

TVYRNFNEBLNAMJ-XPUUQOCRSA-N

2.1.4 Canonical SMILES

CN=C(C1C2=C(C=NN2C)C(CN1C(=O)O)NOS(=O)(=O)O)NO

2.1.5 Isomeric SMILES

CN=C([C@@H]1C2=C(C=NN2C)[C@H](CN1C(=O)O)NOS(=O)(=O)O)NO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Vmm

2. Gtpl11753

3. Etx-0462

4. (4r,7s)-7-(n'-hydroxy-n-methylcarbamimidoyl)-1-methyl-4-[(sulfooxy)amino]-1,4,5,7-tetrahydro-6h-pyrazolo[3,4-c]pyridine-6-carboxylic Acid

2.3 Create Date

2021-05-28

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₆N₆O₇S
Molecular Weight	364.34 g/mol
XLogP3	-5.1
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	364.08011804 g/mol
Monoisotopic Mass	364.08011804 g/mol
Topological Polar Surface Area	187 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	607
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

ETX0462

ETX0462

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