(2R,3R,4S,5S,6R)-2-[(E)-(5,5-dimethyl-1,3,4-thiadiazol-2-ylidene)amino]-6-(hydroxymethyl)thiane-3,4,5-triol

C10H17N3O4S2 — CID 11449657

IUPAC(2R,3R,4S,5S,6R)-2-[(E)-(5,5-dimethyl-1,3,4-thiadiazol-2-ylidene)amino]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCC1(C)N=N/C(=N\[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)S1
InChIInChI=1S/C10H17N3O4S2/c1-10(2)13-12-9(19-10)11-8-7(17)6(16)5(15)4(3-14)18-8/h4-8,14-17H,3H2,1-2H3/b11-9+/t4-,5-,6+,7-,8-/m1/s1
InChIKeyHMEPLZFXYCGTMK-JFRKGBPXSA-N
MW307.40 g/mol
LogP-0.21
Rot. Bonds2

About (2R,3R,4S,5S,6R)-2-[(E)-(5,5-dimethyl-1,3,4-thiadiazol-2-ylidene)amino]-6-(hydroxymethyl)thiane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(E)-(5,5-dimethyl-1,3,4-thiadiazol-2-ylidene)amino]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 11449657) has the molecular formula C10H17N3O4S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(E)-(5,5-dimethyl-1,3,4-thiadiazol-2-ylidene)amino]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(E)-(5,5-dimethyl-1,3,4-thiadiazol-2-ylidene)amino]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID11449657
Molecular FormulaC10H17N3O4S2
Molecular Weight307.40 g/mol
Exact Mass307.07
IUPAC Name(2R,3R,4S,5S,6R)-2-[(E)-(5,5-dimethyl-1,3,4-thiadiazol-2-ylidene)amino]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCC1(C)N=N/C(=N\[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)S1
InChIInChI=1S/C10H17N3O4S2/c1-10(2)13-12-9(19-10)11-8-7(17)6(16)5(15)4(3-14)18-8/h4-8,14-17H,3H2,1-2H3/b11-9+/t4-,5-,6+,7-,8-/m1/s1
InChIKeyHMEPLZFXYCGTMK-JFRKGBPXSA-N
XLogP-0.21
TPSA118.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[(E)-(5,5-dimethyl-1,3,4-thiadiazol-2-ylidene)amino]-6-(hydroxymethyl)thiane-3,4,5-triol with MolForge

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Related Compounds

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CID 102166355
(2R,3S,4R)-2-(hydroxymethyl)-5-[(2S)-2-iodopropyl]thiolane-3,4-diol
CID 163826921
(3aR,5R,6S,7R,7aR)-2-ethoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]thiazole-6,7-diol
CID 90145270
(7S,8R)-2-amino-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one
CID 102295863
(2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol
CID 91593184
(2S,4R,5R)-5-(hydroxymethyl)-2-methyloxolane-2,3,4-triol
CID 57267196
[(3R,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl] hypofluorite
CID 67739794
(4aS,6R,7S,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidine-2,4-dione
CID 102087139
(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol
CID 137207304
(3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol
CID 118119140

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(E)-(5,5-dimethyl-1,3,4-thiadiazol-2-ylidene)amino]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(E)-(5,5-dimethyl-1,3,4-thiadiazol-2-ylidene)amino]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 11449657) is (2R,3R,4S,5S,6R)-2-[(E)-(5,5-dimethyl-1,3,4-thiadiazol-2-ylidene)amino]-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(E)-(5,5-dimethyl-1,3,4-thiadiazol-2-ylidene)amino]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(E)-(5,5-dimethyl-1,3,4-thiadiazol-2-ylidene)amino]-6-(hydroxymethyl)thiane-3,4,5-triol is CC1(C)N=N/C(=N\[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)S1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(E)-(5,5-dimethyl-1,3,4-thiadiazol-2-ylidene)amino]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is HMEPLZFXYCGTMK-JFRKGBPXSA-N. The full InChI is InChI=1S/C10H17N3O4S2/c1-10(2)13-12-9(19-10)11-8-7(17)6(16)5(15)4(3-14)18-8/h4-8,14-17H,3H2,1-2H3/b11-9+/t4-,5-,6+,7-,8-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(E)-(5,5-dimethyl-1,3,4-thiadiazol-2-ylidene)amino]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(E)-(5,5-dimethyl-1,3,4-thiadiazol-2-ylidene)amino]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 307.40 g/mol, XLogP of -0.21, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(E)-(5,5-dimethyl-1,3,4-thiadiazol-2-ylidene)amino]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 11449657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).