(2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C15H17N5O4S — CID 44608951

IUPAC(2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc(-c2nccs2)c2c(N)ncnn12
InChIInChI=1S/C15H17N5O4S/c1-15(23)11(22)9(5-21)24-12(15)8-4-7(14-17-2-3-25-14)10-13(16)18-6-19-20(8)10/h2-4,6,9,11-12,21-23H,5H2,1H3,(H2,16,18,19)/t9-,11-,12+,15-/m1/s1
InChIKeyJMMKKBSWIKCROE-ADGXKJENSA-N
MW363.40 g/mol
LogP-0.02
Rot. Bonds3

About (2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

(2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 44608951) has the molecular formula C15H17N5O4S and a molecular weight of 363.40 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
PubChem CID44608951
Molecular FormulaC15H17N5O4S
Molecular Weight363.40 g/mol
Exact Mass363.10
IUPAC Name(2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc(-c2nccs2)c2c(N)ncnn12
InChIInChI=1S/C15H17N5O4S/c1-15(23)11(22)9(5-21)24-12(15)8-4-7(14-17-2-3-25-14)10-13(16)18-6-19-20(8)10/h2-4,6,9,11-12,21-23H,5H2,1H3,(H2,16,18,19)/t9-,11-,12+,15-/m1/s1
InChIKeyJMMKKBSWIKCROE-ADGXKJENSA-N
XLogP-0.02
TPSA139.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The IUPAC name of (2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 44608951) is (2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc(-c2nccs2)c2c(N)ncnn12.
What is the InChIKey of (2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The InChIKey is JMMKKBSWIKCROE-ADGXKJENSA-N. The full InChI is InChI=1S/C15H17N5O4S/c1-15(23)11(22)9(5-21)24-12(15)8-4-7(14-17-2-3-25-14)10-13(16)18-6-19-20(8)10/h2-4,6,9,11-12,21-23H,5H2,1H3,(H2,16,18,19)/t9-,11-,12+,15-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
(2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 363.40 g/mol, XLogP of -0.02, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 44608951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).