(3aR,5R,6S,7R,7aR)-5-[(cyclobutylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C13H23N3O3S — CID 66549690

IUPAC(3aR,5R,6S,7R,7aR)-5-[(cyclobutylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CNC3CCC3)O[C@@H]2S1
InChIInChI=1S/C13H23N3O3S/c1-2-14-13-16-9-11(18)10(17)8(19-12(9)20-13)6-15-7-4-3-5-7/h7-12,15,17-18H,2-6H2,1H3,(H,14,16)/t8-,9-,10-,11-,12-/m1/s1
InChIKeyBFXPIUVPYAACFN-LZQZFOIKSA-N
MW301.41 g/mol
LogP-0.34
Rot. Bonds4

About (3aR,5R,6S,7R,7aR)-5-[(cyclobutylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6S,7R,7aR)-5-[(cyclobutylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 66549690) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-5-[(cyclobutylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5R,6S,7R,7aR)-5-[(cyclobutylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID66549690
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name(3aR,5R,6S,7R,7aR)-5-[(cyclobutylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CNC3CCC3)O[C@@H]2S1
InChIInChI=1S/C13H23N3O3S/c1-2-14-13-16-9-11(18)10(17)8(19-12(9)20-13)6-15-7-4-3-5-7/h7-12,15,17-18H,2-6H2,1H3,(H,14,16)/t8-,9-,10-,11-,12-/m1/s1
InChIKeyBFXPIUVPYAACFN-LZQZFOIKSA-N
XLogP-0.34
TPSA86.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6S,7R,7aR)-5-[(cyclobutylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[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

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-5-[(cyclobutylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5R,6S,7R,7aR)-5-[(cyclobutylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 66549690) is (3aR,5R,6S,7R,7aR)-5-[(cyclobutylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5R,6S,7R,7aR)-5-[(cyclobutylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5R,6S,7R,7aR)-5-[(cyclobutylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CNC3CCC3)O[C@@H]2S1.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-5-[(cyclobutylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is BFXPIUVPYAACFN-LZQZFOIKSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-2-14-13-16-9-11(18)10(17)8(19-12(9)20-13)6-15-7-4-3-5-7/h7-12,15,17-18H,2-6H2,1H3,(H,14,16)/t8-,9-,10-,11-,12-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-5-[(cyclobutylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-5-[(cyclobutylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 301.41 g/mol, XLogP of -0.34, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-5-[(cyclobutylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 66549690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).