(5R,6R,7S,8R,8aS)-3-(4-aminobutylimino)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol;hydrochloride

C11H22ClN3O4S — CID 52946729

IUPAC(5R,6R,7S,8R,8aS)-3-(4-aminobutylimino)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol;hydrochloride
SMILESCl.NCCCC/N=C1\SC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12
InChIInChI=1S/C11H21N3O4S.ClH/c12-3-1-2-4-13-11-14-6(5-19-11)7(15)8(16)9(17)10(14)18;/h6-10,15-18H,1-5,12H2;1H/b13-11-;/t6-,7-,8+,9-,10-;/m1./s1
InChIKeyNDUYKOIRAHYBRH-HVQZKUGOSA-N
MW327.83 g/mol
LogP-1.66
Rot. Bonds4

About (5R,6R,7S,8R,8aS)-3-(4-aminobutylimino)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol;hydrochloride

(5R,6R,7S,8R,8aS)-3-(4-aminobutylimino)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol;hydrochloride (PubChem CID 52946729) has the molecular formula C11H22ClN3O4S and a molecular weight of 327.83 g/mol. Its IUPAC name is (5R,6R,7S,8R,8aS)-3-(4-aminobutylimino)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol;hydrochloride.

Molecular Properties

Compound Name(5R,6R,7S,8R,8aS)-3-(4-aminobutylimino)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol;hydrochloride
PubChem CID52946729
Molecular FormulaC11H22ClN3O4S
Molecular Weight327.83 g/mol
Exact Mass327.10
IUPAC Name(5R,6R,7S,8R,8aS)-3-(4-aminobutylimino)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol;hydrochloride
SMILESCl.NCCCC/N=C1\SC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12
InChIInChI=1S/C11H21N3O4S.ClH/c12-3-1-2-4-13-11-14-6(5-19-11)7(15)8(16)9(17)10(14)18;/h6-10,15-18H,1-5,12H2;1H/b13-11-;/t6-,7-,8+,9-,10-;/m1./s1
InChIKeyNDUYKOIRAHYBRH-HVQZKUGOSA-N
XLogP-1.66
TPSA122.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 5-1.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5R,6R,7S,8R,8aS)-3-(4-aminobutylimino)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,8R,8aS)-3-(4-aminobutylimino)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol;hydrochloride?
The IUPAC name of (5R,6R,7S,8R,8aS)-3-(4-aminobutylimino)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol;hydrochloride (CID 52946729) is (5R,6R,7S,8R,8aS)-3-(4-aminobutylimino)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol;hydrochloride.
What is the SMILES notation for (5R,6R,7S,8R,8aS)-3-(4-aminobutylimino)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol;hydrochloride?
The canonical SMILES for (5R,6R,7S,8R,8aS)-3-(4-aminobutylimino)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol;hydrochloride is Cl.NCCCC/N=C1\SC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12.
What is the InChIKey of (5R,6R,7S,8R,8aS)-3-(4-aminobutylimino)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol;hydrochloride?
The InChIKey is NDUYKOIRAHYBRH-HVQZKUGOSA-N. The full InChI is InChI=1S/C11H21N3O4S.ClH/c12-3-1-2-4-13-11-14-6(5-19-11)7(15)8(16)9(17)10(14)18;/h6-10,15-18H,1-5,12H2;1H/b13-11-;/t6-,7-,8+,9-,10-;/m1./s1.
What are the key properties of (5R,6R,7S,8R,8aS)-3-(4-aminobutylimino)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol;hydrochloride?
(5R,6R,7S,8R,8aS)-3-(4-aminobutylimino)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol;hydrochloride has a molecular weight of 327.83 g/mol, XLogP of -1.66, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S,8R,8aS)-3-(4-aminobutylimino)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol;hydrochloride is sourced from PubChem (CID 52946729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).