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

C12H23N3O3S — CID 66549315

IUPAC(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[(propan-2-ylamino)methyl]-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](CNC(C)C)O[C@@H]2S1
InChIInChI=1S/C12H23N3O3S/c1-4-13-12-15-8-10(17)9(16)7(5-14-6(2)3)18-11(8)19-12/h6-11,14,16-17H,4-5H2,1-3H3,(H,13,15)/t7-,8-,9-,10-,11-/m1/s1
InChIKeyHOSBLXQYHMNPNX-ISUQUUIWSA-N
MW289.40 g/mol
LogP-0.49
Rot. Bonds4

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

(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[(propan-2-ylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 66549315) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[(propan-2-ylamino)methyl]-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-[(propan-2-ylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID66549315
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[(propan-2-ylamino)methyl]-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](CNC(C)C)O[C@@H]2S1
InChIInChI=1S/C12H23N3O3S/c1-4-13-12-15-8-10(17)9(16)7(5-14-6(2)3)18-11(8)19-12/h6-11,14,16-17H,4-5H2,1-3H3,(H,13,15)/t7-,8-,9-,10-,11-/m1/s1
InChIKeyHOSBLXQYHMNPNX-ISUQUUIWSA-N
XLogP-0.49
TPSA86.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[(propan-2-ylamino)methyl]-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-[(propan-2-ylamino)methyl]-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-[(propan-2-ylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 66549315) is (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[(propan-2-ylamino)methyl]-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-[(propan-2-ylamino)methyl]-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-[(propan-2-ylamino)methyl]-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](CNC(C)C)O[C@@H]2S1.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[(propan-2-ylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is HOSBLXQYHMNPNX-ISUQUUIWSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-4-13-12-15-8-10(17)9(16)7(5-14-6(2)3)18-11(8)19-12/h6-11,14,16-17H,4-5H2,1-3H3,(H,13,15)/t7-,8-,9-,10-,11-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[(propan-2-ylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[(propan-2-ylamino)methyl]-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 -0.49, 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-[(propan-2-ylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 66549315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).