1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3aS,4R,10aS)-2-amino-5-hydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol

2.1.2 InChI

InChI=1S/C9H16N6O4/c10-6-12-5-4(3-16)15(19)7(11)14-2-1-8(17,18)9(5,14)13-6/h4-5,11,16-19H,1-3H2,(H3,10,12,13)/t4-,5-,9-/m0/s1

2.1.3 InChI Key

KUMXVBFFVVLQFX-PJPYAQQDSA-N

2.1.4 Canonical SMILES

C1CN2C(=N)N(C(C3C2(C1(O)O)NC(=N3)N)CO)O

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Decarbamoylneosaxitoxin

2.2.2 Depositor-Supplied Synonyms

1. 68683-58-9

2. Dtxsid80880100

3. 1h,10h-pyrrolo(1,2-c)purine-10,10-diol, 2-amino-3a,4,5,6,8,9-hexahydro-5-hydroxy-4-(hydroxymethyl)-6-imino-, (3as-(3aalpha,4alpha,10ar*))-

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₆N₆O₄
Molecular Weight	272.26 g/mol
XLogP3	-3.8
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	272.12330301 g/mol
Monoisotopic Mass	272.12330301 g/mol
Topological Polar Surface Area	162 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	468
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

CAS 68683-58-9