1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-acetamidobenzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one;(2R)-1-(dimethylamino)propan-2-ol

2.1.2 InChI

InChI=1S/C10H12N4O5.3C9H9NO3.3C5H13NO/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;3*1-6(11)10-8-4-2-7(3-5-8)9(12)13;3*1-5(7)4-6(2)3/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);3*2-5H,1H3,(H,10,11)(H,12,13);3*5,7H,4H2,1-3H3/t4-,6-,7-,10-;;;;3*5-/m1...111/s1

2.1.3 InChI Key

YLDCUKJMEKGGFI-KSIULYHRSA-N

2.1.4 Canonical SMILES

CC(CN(C)C)O.CC(CN(C)C)O.CC(CN(C)C)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O

2.1.5 Isomeric SMILES

C[C@H](CN(C)C)O.C[C@H](CN(C)C)O.C[C@H](CN(C)C)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

2.2 Create Date

2017-10-31

3 Chemical and Physical Properties

Molecular Formula	C₅₂H₇₈N₁₀O₁₇
Molecular Weight	1115.2 g/mol
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	14
Exact Mass	1114.55464106 g/mol
Monoisotopic Mass	1114.55464106 g/mol
Topological Polar Surface Area	399 A^2
Heavy Atom Count	79
Formal Charge	0
Complexity	658
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	7

Methisoprinole

Methisoprinole

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