(2S,3R,4S)-2-[8-(thiophen-3-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol

C14H15N5O2S2 — CID 130226397

IUPAC(2S,3R,4S)-2-[8-(thiophen-3-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1nnc2c(NCc3ccsc3)nccn12
InChIInChI=1S/C14H15N5O2S2/c20-9-7-23-11(10(9)21)13-17-18-14-12(15-2-3-19(13)14)16-5-8-1-4-22-6-8/h1-4,6,9-11,20-21H,5,7H2,(H,15,16)/t9-,10-,11-/m1/s1
InChIKeyHDCOXGQBTYVLCC-GMTAPVOTSA-N
MW349.44 g/mol
LogP1.31
Rot. Bonds4

About (2S,3R,4S)-2-[8-(thiophen-3-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol

(2S,3R,4S)-2-[8-(thiophen-3-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol (PubChem CID 130226397) has the molecular formula C14H15N5O2S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is (2S,3R,4S)-2-[8-(thiophen-3-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-[8-(thiophen-3-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol
PubChem CID130226397
Molecular FormulaC14H15N5O2S2
Molecular Weight349.44 g/mol
Exact Mass349.07
IUPAC Name(2S,3R,4S)-2-[8-(thiophen-3-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1nnc2c(NCc3ccsc3)nccn12
InChIInChI=1S/C14H15N5O2S2/c20-9-7-23-11(10(9)21)13-17-18-14-12(15-2-3-19(13)14)16-5-8-1-4-22-6-8/h1-4,6,9-11,20-21H,5,7H2,(H,15,16)/t9-,10-,11-/m1/s1
InChIKeyHDCOXGQBTYVLCC-GMTAPVOTSA-N
XLogP1.31
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[8-(thiophen-3-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-[8-(thiophen-3-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol (CID 130226397) is (2S,3R,4S)-2-[8-(thiophen-3-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-[8-(thiophen-3-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-[8-(thiophen-3-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol is O[C@@H]1[C@H](O)CS[C@H]1c1nnc2c(NCc3ccsc3)nccn12.
What is the InChIKey of (2S,3R,4S)-2-[8-(thiophen-3-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol?
The InChIKey is HDCOXGQBTYVLCC-GMTAPVOTSA-N. The full InChI is InChI=1S/C14H15N5O2S2/c20-9-7-23-11(10(9)21)13-17-18-14-12(15-2-3-19(13)14)16-5-8-1-4-22-6-8/h1-4,6,9-11,20-21H,5,7H2,(H,15,16)/t9-,10-,11-/m1/s1.
What are the key properties of (2S,3R,4S)-2-[8-(thiophen-3-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol?
(2S,3R,4S)-2-[8-(thiophen-3-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol has a molecular weight of 349.44 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-[8-(thiophen-3-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol is sourced from PubChem (CID 130226397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).