DV1

(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-5-(hydroxymethyl)-2-(prop-2-enylamino)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]thiazole-6,7-diol

Created: 2015-10-21
Last modified:  2021-03-01

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count33
Chiral Atom Count5
Bond Count34
Aromatic Bond Count0
2D diagram of DV1
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-5-(hydroxymethyl)-2-(prop-2-enylamino)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]thiazole-6,7-diol
SynonymsPropyleneaminothiazoline
Systematic Name (OpenEye OEToolkits)(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(prop-2-enylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
FormulaC10 H16 N2 O4 S
Molecular Weight260.31
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC[CH]1O[CH]2SC(=N[CH]2[CH](O)[CH]1O)NCC=C
SMILESOpenEye OEToolkits1.7.6C=CCNC1=NC2C(C(C(OC2S1)CO)O)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@@H]2SC(=N[C@@H]2[C@@H](O)[C@@H]1O)NCC=C
Canonical SMILESOpenEye OEToolkits1.7.6 C=CCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
InChIInChI1.03 InChI=1S/C10H16N2O4S/c1-2-3-11-10-12-6-8(15)7(14)5(4-13)16-9(6)17-10/h2,5-9,13-15H,1,3-4H2,(H,11,12)/t5-,6-,7-,8-,9-/m1/s1
InChIKeyInChI1.03 RFYRJQYZBZAHNY-JGKVKWKGSA-N

Related Resource References

Resource NameReference
PubChem 67203943, 135567122