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

C12H23N3O3S — CID 66549502

IUPAC(3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-[ethyl(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCNC[C@H]1O[C@@H]2SC(N(C)CC)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H23N3O3S/c1-4-13-6-7-9(16)10(17)8-11(18-7)19-12(14-8)15(3)5-2/h7-11,13,16-17H,4-6H2,1-3H3/t7-,8-,9-,10-,11-/m1/s1
InChIKeyRMFXOQCWMICZLE-ISUQUUIWSA-N
MW289.40 g/mol
LogP-0.53
Rot. Bonds4

About (3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-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-(ethylaminomethyl)-2-[ethyl(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 66549502) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-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-(ethylaminomethyl)-2-[ethyl(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID66549502
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name(3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-[ethyl(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCNC[C@H]1O[C@@H]2SC(N(C)CC)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H23N3O3S/c1-4-13-6-7-9(16)10(17)8-11(18-7)19-12(14-8)15(3)5-2/h7-11,13,16-17H,4-6H2,1-3H3/t7-,8-,9-,10-,11-/m1/s1
InChIKeyRMFXOQCWMICZLE-ISUQUUIWSA-N
XLogP-0.53
TPSA77.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-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-(ethylaminomethyl)-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-(ethylaminomethyl)-2-[ethyl(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 66549502) is (3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-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-(ethylaminomethyl)-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-(ethylaminomethyl)-2-[ethyl(methyl)amino]-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(C)CC)=N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-[ethyl(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is RMFXOQCWMICZLE-ISUQUUIWSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-4-13-6-7-9(16)10(17)8-11(18-7)19-12(14-8)15(3)5-2/h7-11,13,16-17H,4-6H2,1-3H3/t7-,8-,9-,10-,11-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-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-(ethylaminomethyl)-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 289.40 g/mol, XLogP of -0.53, 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-(ethylaminomethyl)-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 66549502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).