1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

2.1.2 InChI

InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1

2.1.3 InChI Key

PPEKGEBBBBNZKS-HGRQIUPRSA-N

2.1.4 Canonical SMILES

C1CN2C(=N)N(C(C3C2(C1(O)O)N=C(N3)N)COC(=O)N)O

2.1.5 Isomeric SMILES

C1CN2C(=N)N([C@H]([C@H]3[C@]2(C1(O)O)N=C(N3)N)COC(=O)N)O

2.2 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₇N₇O₅
Molecular Weight	315.29 g/mol
XLogP3	-4.3
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	315.12911667 g/mol
Monoisotopic Mass	315.12911667 g/mol
Topological Polar Surface Area	194 A^2
Heavy Atom Count	22
Formal Charge	0
Complexity	566
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Neosaxitoxin