1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3S)-2-amino-3-methylpentanoyl]sulfamate

2.1.2 InChI

InChI=1S/C16H25N7O7S/c1-3-7(2)9(17)15(26)22-31(27,28)29-4-8-11(24)12(25)16(30-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-9,11-12,16,24-25H,3-4,17H2,1-2H3,(H,22,26)(H2,18,19,20)/t7-,8+,9-,11+,12+,16+/m0/s1

2.1.3 InChI Key

ADKZHDGLJXVNIT-VBJYJYTRSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O)N

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 219931-45-0

2. Chembl1163069

3. [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2s,3s)-2-amino-3-methylpentanoyl]sulfamate

4. Aminoacyltrnasynthetase-in-1

5. Bdbm50222902

6. 5'-o-[(l-isoleucylamino)sulfonyl]adenosine

7. Hy-108939

8. Cs-0032269

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₅N₇O₇S
Molecular Weight	459.5 g/mol
XLogP3	-2
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	8
Exact Mass	459.15361734 g/mol
Monoisotopic Mass	459.15361734 g/mol
Topological Polar Surface Area	226 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	738
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Aminoacyl TRNA Synthetase-IN-1

Aminoacyl tRNA synthetase-IN-1

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