1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,4S,5S,6S)-4-amino-6-methyloxane-2,5-diol

2.1.2 InChI

InChI=1S/C6H13NO3/c1-3-6(9)4(7)2-5(8)10-3/h3-6,8-9H,2,7H2,1H3/t3-,4-,5+,6+/m0/s1

2.1.3 InChI Key

BBMKQGIZNKEDOX-UNTFVMJOSA-N

2.1.4 Canonical SMILES

CC1C(C(CC(O1)O)N)O

2.1.5 Isomeric SMILES

C[C@H]1[C@H]([C@H](C[C@@H](O1)O)N)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 749168-24-9

2. (2r,4s,5s,6s)-4-amino-6-methyltetrahydro-2h-pyran-2,5-diol

3. Schembl10802661

4. Zinc6920574

5. Akos006337512

6. Wurcs=2.0/1,1,0/[ad221m-1a_1-5_3*n]/1/

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₃NO₃
Molecular Weight	147.17 g/mol
XLogP3	-1.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	147.08954328 g/mol
Monoisotopic Mass	147.08954328 g/mol
Topological Polar Surface Area	75.7 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	120
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 749168-24-9