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

C13H25N3O3S — CID 66549314

IUPAC(3aR,5R,6S,7R,7aR)-5-(butylaminomethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCCCNC[C@H]1O[C@@H]2SC(NCC)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H25N3O3S/c1-3-5-6-14-7-8-10(17)11(18)9-12(19-8)20-13(16-9)15-4-2/h8-12,14,17-18H,3-7H2,1-2H3,(H,15,16)/t8-,9-,10-,11-,12-/m1/s1
InChIKeyXKLSNXIPSMAADM-LZQZFOIKSA-N
MW303.43 g/mol
LogP-0.10
Rot. Bonds6

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

(3aR,5R,6S,7R,7aR)-5-(butylaminomethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 66549314) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-5-(butylaminomethyl)-2-(ethylamino)-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-(butylaminomethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID66549314
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name(3aR,5R,6S,7R,7aR)-5-(butylaminomethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCCCNC[C@H]1O[C@@H]2SC(NCC)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H25N3O3S/c1-3-5-6-14-7-8-10(17)11(18)9-12(19-8)20-13(16-9)15-4-2/h8-12,14,17-18H,3-7H2,1-2H3,(H,15,16)/t8-,9-,10-,11-,12-/m1/s1
InChIKeyXKLSNXIPSMAADM-LZQZFOIKSA-N
XLogP-0.10
TPSA86.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,7R,7aR)-5-(butylaminomethyl)-2-(ethylamino)-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-(butylaminomethyl)-2-(ethylamino)-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-(butylaminomethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 66549314) is (3aR,5R,6S,7R,7aR)-5-(butylaminomethyl)-2-(ethylamino)-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-(butylaminomethyl)-2-(ethylamino)-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-(butylaminomethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is CCCCNC[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)-5-(butylaminomethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is XKLSNXIPSMAADM-LZQZFOIKSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-3-5-6-14-7-8-10(17)11(18)9-12(19-8)20-13(16-9)15-4-2/h8-12,14,17-18H,3-7H2,1-2H3,(H,15,16)/t8-,9-,10-,11-,12-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-5-(butylaminomethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-5-(butylaminomethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 303.43 g/mol, XLogP of -0.10, 6 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)-5-(butylaminomethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 66549314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).