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

C13H23N3O3S — CID 66549688

IUPAC(3aR,5R,6S,7R,7aR)-5-[(cyclopropylamino)methyl]-2-[ethyl(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CNC3CC3)O[C@@H]2S1
InChIInChI=1S/C13H23N3O3S/c1-3-16(2)13-15-9-11(18)10(17)8(19-12(9)20-13)6-14-7-4-5-7/h7-12,14,17-18H,3-6H2,1-2H3/t8-,9-,10-,11-,12-/m1/s1
InChIKeyDXOAPGKLJQESHQ-LZQZFOIKSA-N
MW301.41 g/mol
LogP-0.39
Rot. Bonds4

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

(3aR,5R,6S,7R,7aR)-5-[(cyclopropylamino)methyl]-2-[ethyl(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 66549688) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-5-[(cyclopropylamino)methyl]-2-[ethyl(methyl)amino]-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-[(cyclopropylamino)methyl]-2-[ethyl(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID66549688
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name(3aR,5R,6S,7R,7aR)-5-[(cyclopropylamino)methyl]-2-[ethyl(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CNC3CC3)O[C@@H]2S1
InChIInChI=1S/C13H23N3O3S/c1-3-16(2)13-15-9-11(18)10(17)8(19-12(9)20-13)6-14-7-4-5-7/h7-12,14,17-18H,3-6H2,1-2H3/t8-,9-,10-,11-,12-/m1/s1
InChIKeyDXOAPGKLJQESHQ-LZQZFOIKSA-N
XLogP-0.39
TPSA77.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6S,7R,7aR)-5-[(cyclopropylamino)methyl]-2-[ethyl(methyl)amino]-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)-5-[(cyclopropylamino)methyl]-2-[ethyl(methyl)amino]-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-[(cyclopropylamino)methyl]-2-[ethyl(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 66549688) is (3aR,5R,6S,7R,7aR)-5-[(cyclopropylamino)methyl]-2-[ethyl(methyl)amino]-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-[(cyclopropylamino)methyl]-2-[ethyl(methyl)amino]-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-[(cyclopropylamino)methyl]-2-[ethyl(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is CCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CNC3CC3)O[C@@H]2S1.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-5-[(cyclopropylamino)methyl]-2-[ethyl(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is DXOAPGKLJQESHQ-LZQZFOIKSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-3-16(2)13-15-9-11(18)10(17)8(19-12(9)20-13)6-14-7-4-5-7/h7-12,14,17-18H,3-6H2,1-2H3/t8-,9-,10-,11-,12-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-5-[(cyclopropylamino)methyl]-2-[ethyl(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-5-[(cyclopropylamino)methyl]-2-[ethyl(methyl)amino]-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 -0.39, 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)-5-[(cyclopropylamino)methyl]-2-[ethyl(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 66549688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).