(3aR,6S,7aR)-2-methylimino-5-[(prop-2-enylamino)methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C11H19N3O3S — CID 137141098

IUPAC(3aR,6S,7aR)-2-methylimino-5-[(prop-2-enylamino)methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=CCNCC1O[C@@H]2S/C(=N\C)N[C@@H]2C(O)[C@@H]1O
InChIInChI=1S/C11H19N3O3S/c1-3-4-13-5-6-8(15)9(16)7-10(17-6)18-11(12-2)14-7/h3,6-10,13,15-16H,1,4-5H2,2H3,(H,12,14)/t6?,7-,8-,9?,10-/m1/s1
InChIKeyLHLVRXKMBXMJIU-YENDLIOYSA-N
MW273.36 g/mol
LogP-1.10
Rot. Bonds4

About (3aR,6S,7aR)-2-methylimino-5-[(prop-2-enylamino)methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,6S,7aR)-2-methylimino-5-[(prop-2-enylamino)methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137141098) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is (3aR,6S,7aR)-2-methylimino-5-[(prop-2-enylamino)methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,6S,7aR)-2-methylimino-5-[(prop-2-enylamino)methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID137141098
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name(3aR,6S,7aR)-2-methylimino-5-[(prop-2-enylamino)methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=CCNCC1O[C@@H]2S/C(=N\C)N[C@@H]2C(O)[C@@H]1O
InChIInChI=1S/C11H19N3O3S/c1-3-4-13-5-6-8(15)9(16)7-10(17-6)18-11(12-2)14-7/h3,6-10,13,15-16H,1,4-5H2,2H3,(H,12,14)/t6?,7-,8-,9?,10-/m1/s1
InChIKeyLHLVRXKMBXMJIU-YENDLIOYSA-N
XLogP-1.10
TPSA86.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylimino-5-[(prop-2-enylamino)methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137128848
5-[(cyclopentylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137091810
(3aR,5R,6S,7R,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136661808
5-[2-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137161004
(3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;hydrochloride
CID 136626119
[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl-methylcarbamic acid
CID 137123499
(3aR,5R,6S,7R,7aR)-5-[[chloro(prop-2-enyl)amino]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137184304
5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137127842
5-[(4-fluorophenyl)methoxymethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137035080
(3aR,5S,6S,7R,7aR)-5-[(1S)-1-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137254582
(3aS,5R,6S,7R,7aS)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137247207
(3aR,5R,6R,7S,7aS)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137030248

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-2-methylimino-5-[(prop-2-enylamino)methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,6S,7aR)-2-methylimino-5-[(prop-2-enylamino)methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 137141098) is (3aR,6S,7aR)-2-methylimino-5-[(prop-2-enylamino)methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,6S,7aR)-2-methylimino-5-[(prop-2-enylamino)methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,6S,7aR)-2-methylimino-5-[(prop-2-enylamino)methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is C=CCNCC1O[C@@H]2S/C(=N\C)N[C@@H]2C(O)[C@@H]1O.
What is the InChIKey of (3aR,6S,7aR)-2-methylimino-5-[(prop-2-enylamino)methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is LHLVRXKMBXMJIU-YENDLIOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-3-4-13-5-6-8(15)9(16)7-10(17-6)18-11(12-2)14-7/h3,6-10,13,15-16H,1,4-5H2,2H3,(H,12,14)/t6?,7-,8-,9?,10-/m1/s1.
What are the key properties of (3aR,6S,7aR)-2-methylimino-5-[(prop-2-enylamino)methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,6S,7aR)-2-methylimino-5-[(prop-2-enylamino)methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 273.36 g/mol, XLogP of -1.10, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-2-methylimino-5-[(prop-2-enylamino)methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137141098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).