methyl 3-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate

C18H19N5O4S — CID 130227442

IUPACmethyl 3-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)nnc23)c1
InChIInChI=1S/C18H19N5O4S/c1-27-18(26)11-4-2-3-10(7-11)8-20-15-17-22-21-16(23(17)6-5-19-15)14-13(25)12(24)9-28-14/h2-7,12-14,24-25H,8-9H2,1H3,(H,19,20)/t12-,13-,14-/m1/s1
InChIKeyIZEVZEPPKKYGEN-MGPQQGTHSA-N
MW401.45 g/mol
LogP1.03
Rot. Bonds5

About methyl 3-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate

methyl 3-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate (PubChem CID 130227442) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is methyl 3-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate
PubChem CID130227442
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Namemethyl 3-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)nnc23)c1
InChIInChI=1S/C18H19N5O4S/c1-27-18(26)11-4-2-3-10(7-11)8-20-15-17-22-21-16(23(17)6-5-19-15)14-13(25)12(24)9-28-14/h2-7,12-14,24-25H,8-9H2,1H3,(H,19,20)/t12-,13-,14-/m1/s1
InChIKeyIZEVZEPPKKYGEN-MGPQQGTHSA-N
XLogP1.03
TPSA121.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate (CID 130227442) is methyl 3-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate is COC(=O)c1cccc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)nnc23)c1.
What is the InChIKey of methyl 3-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate?
The InChIKey is IZEVZEPPKKYGEN-MGPQQGTHSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-27-18(26)11-4-2-3-10(7-11)8-20-15-17-22-21-16(23(17)6-5-19-15)14-13(25)12(24)9-28-14/h2-7,12-14,24-25H,8-9H2,1H3,(H,19,20)/t12-,13-,14-/m1/s1.
What are the key properties of methyl 3-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate?
methyl 3-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate has a molecular weight of 401.45 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]benzoate is sourced from PubChem (CID 130227442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).