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

C11H21N3O3S — CID 66549321

IUPAC(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-(ethylaminomethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCNC[C@H]1O[C@@H]2SC(NCC)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H21N3O3S/c1-3-12-5-6-8(15)9(16)7-10(17-6)18-11(14-7)13-4-2/h6-10,12,15-16H,3-5H2,1-2H3,(H,13,14)/t6-,7-,8-,9-,10-/m1/s1
InChIKeyMAZSVFUGLBEDDF-VVULQXIFSA-N
MW275.37 g/mol
LogP-0.88
Rot. Bonds4

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

(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-(ethylaminomethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 66549321) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-(ethylaminomethyl)-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)-2-(ethylamino)-5-(ethylaminomethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID66549321
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-(ethylaminomethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCNC[C@H]1O[C@@H]2SC(NCC)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H21N3O3S/c1-3-12-5-6-8(15)9(16)7-10(17-6)18-11(14-7)13-4-2/h6-10,12,15-16H,3-5H2,1-2H3,(H,13,14)/t6-,7-,8-,9-,10-/m1/s1
InChIKeyMAZSVFUGLBEDDF-VVULQXIFSA-N
XLogP-0.88
TPSA86.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-(ethylaminomethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-(ethylaminomethyl)-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)-2-(ethylamino)-5-(ethylaminomethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 66549321) is (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-(ethylaminomethyl)-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)-2-(ethylamino)-5-(ethylaminomethyl)-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)-2-(ethylamino)-5-(ethylaminomethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is CCNC[C@H]1O[C@@H]2SC(NCC)=N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-(ethylaminomethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is MAZSVFUGLBEDDF-VVULQXIFSA-N. The full InChI is InChI=1S/C11H21N3O3S/c1-3-12-5-6-8(15)9(16)7-10(17-6)18-11(14-7)13-4-2/h6-10,12,15-16H,3-5H2,1-2H3,(H,13,14)/t6-,7-,8-,9-,10-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-(ethylaminomethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-(ethylaminomethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 275.37 g/mol, XLogP of -0.88, 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)-2-(ethylamino)-5-(ethylaminomethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 66549321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).