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

C11H20ClN3O3S — CID 126606561

IUPAC(3aR,5R,6S,7R,7aR)-2-[chloro(ethyl)amino]-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(N(Cl)CC)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H20ClN3O3S/c1-3-13-5-6-8(16)9(17)7-10(18-6)19-11(14-7)15(12)4-2/h6-10,13,16-17H,3-5H2,1-2H3/t6-,7-,8-,9-,10-/m1/s1
InChIKeyXRBCEZWYASHREB-VVULQXIFSA-N
MW309.82 g/mol
LogP-0.01
Rot. Bonds4

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

(3aR,5R,6S,7R,7aR)-2-[chloro(ethyl)amino]-5-(ethylaminomethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 126606561) has the molecular formula C11H20ClN3O3S and a molecular weight of 309.82 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-[chloro(ethyl)amino]-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-[chloro(ethyl)amino]-5-(ethylaminomethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID126606561
Molecular FormulaC11H20ClN3O3S
Molecular Weight309.82 g/mol
Exact Mass309.09
IUPAC Name(3aR,5R,6S,7R,7aR)-2-[chloro(ethyl)amino]-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(N(Cl)CC)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H20ClN3O3S/c1-3-13-5-6-8(16)9(17)7-10(18-6)19-11(14-7)15(12)4-2/h6-10,13,16-17H,3-5H2,1-2H3/t6-,7-,8-,9-,10-/m1/s1
InChIKeyXRBCEZWYASHREB-VVULQXIFSA-N
XLogP-0.01
TPSA77.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,7R,7aR)-2-[chloro(ethyl)amino]-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-[chloro(ethyl)amino]-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-[chloro(ethyl)amino]-5-(ethylaminomethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 126606561) is (3aR,5R,6S,7R,7aR)-2-[chloro(ethyl)amino]-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-[chloro(ethyl)amino]-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-[chloro(ethyl)amino]-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(N(Cl)CC)=N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-[chloro(ethyl)amino]-5-(ethylaminomethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is XRBCEZWYASHREB-VVULQXIFSA-N. The full InChI is InChI=1S/C11H20ClN3O3S/c1-3-13-5-6-8(16)9(17)7-10(18-6)19-11(14-7)15(12)4-2/h6-10,13,16-17H,3-5H2,1-2H3/t6-,7-,8-,9-,10-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-[chloro(ethyl)amino]-5-(ethylaminomethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-2-[chloro(ethyl)amino]-5-(ethylaminomethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 309.82 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-2-[chloro(ethyl)amino]-5-(ethylaminomethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 126606561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).