(3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C9H17N3O3S — CID 137155320

IUPAC(3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]2S1
InChIInChI=1S/C9H17N3O3S/c1-2-11-9-12-5-7(14)6(13)4(3-10)15-8(5)16-9/h4-8,13-14H,2-3,10H2,1H3,(H,11,12)/t4-,5-,6-,7-,8-/m1/s1
InChIKeyYDIOJCFPLVLEIV-FMDGEEDCSA-N
MW247.32 g/mol
LogP-1.53
Rot. Bonds2

About (3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137155320) has the molecular formula C9H17N3O3S and a molecular weight of 247.32 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID137155320
Molecular FormulaC9H17N3O3S
Molecular Weight247.32 g/mol
Exact Mass247.10
IUPAC Name(3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]2S1
InChIInChI=1S/C9H17N3O3S/c1-2-11-9-12-5-7(14)6(13)4(3-10)15-8(5)16-9/h4-8,13-14H,2-3,10H2,1H3,(H,11,12)/t4-,5-,6-,7-,8-/m1/s1
InChIKeyYDIOJCFPLVLEIV-FMDGEEDCSA-N
XLogP-1.53
TPSA100.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 5-1.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Thiamet G
CID 135566354
MK-8719
CID 136416849
(3aR,5R,6R,7S,7aR)-7-fluoro-5-(hydroxymethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol
CID 57520941
(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 57521133
(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136416820
Thiamet G, >=98% (HPLC)
CID 24808478
2-(Ethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136240571
(3aR,5R,6S,7aR)-5-(hydroxymethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol
CID 57520838
(3aR,5R,6S,7aR)-5-(hydroxymethyl)-2-(propylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol
CID 57520841
(3aR,5R,6R,7R,7aR)-2-(ethylamino)-7-fluoro-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol
CID 57520842
(3aR,5R,6R,7R,7aR)-7-fluoro-5-(hydroxymethyl)-2-(propylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol
CID 57520940
(3aR,5S,6S,7R,7aR)-2-(ethylamino)-5-(fluoromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 57520942

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 137155320) is (3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is CC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]2S1.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is YDIOJCFPLVLEIV-FMDGEEDCSA-N. The full InChI is InChI=1S/C9H17N3O3S/c1-2-11-9-12-5-7(14)6(13)4(3-10)15-8(5)16-9/h4-8,13-14H,2-3,10H2,1H3,(H,11,12)/t4-,5-,6-,7-,8-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 247.32 g/mol, XLogP of -1.53, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137155320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).