(2R,3R,4R,5R)-2-[[4-[(E)-4-hydroxybut-2-en-2-yl]triazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol

C12H20N4O4 — CID 11254614

IUPAC(2R,3R,4R,5R)-2-[[4-[(E)-4-hydroxybut-2-en-2-yl]triazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESC/C(=C\CO)c1cn(C[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)nn1
InChIInChI=1S/C12H20N4O4/c1-7(2-3-17)8-4-16(15-14-8)5-9-11(19)12(20)10(6-18)13-9/h2,4,9-13,17-20H,3,5-6H2,1H3/b7-2+/t9-,10-,11-,12-/m1/s1
InChIKeyXSKYAJLEDZXIAN-FGUCSCRLSA-N
MW284.32 g/mol
LogP-2.27
Rot. Bonds5

About (2R,3R,4R,5R)-2-[[4-[(E)-4-hydroxybut-2-en-2-yl]triazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol

(2R,3R,4R,5R)-2-[[4-[(E)-4-hydroxybut-2-en-2-yl]triazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 11254614) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[[4-[(E)-4-hydroxybut-2-en-2-yl]triazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-[[4-[(E)-4-hydroxybut-2-en-2-yl]triazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID11254614
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name(2R,3R,4R,5R)-2-[[4-[(E)-4-hydroxybut-2-en-2-yl]triazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESC/C(=C\CO)c1cn(C[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)nn1
InChIInChI=1S/C12H20N4O4/c1-7(2-3-17)8-4-16(15-14-8)5-9-11(19)12(20)10(6-18)13-9/h2,4,9-13,17-20H,3,5-6H2,1H3/b7-2+/t9-,10-,11-,12-/m1/s1
InChIKeyXSKYAJLEDZXIAN-FGUCSCRLSA-N
XLogP-2.27
TPSA123.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 5-2.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[[4-[(E)-4-hydroxybut-2-en-2-yl]triazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-[[4-[(E)-4-hydroxybut-2-en-2-yl]triazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol (CID 11254614) is (2R,3R,4R,5R)-2-[[4-[(E)-4-hydroxybut-2-en-2-yl]triazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-[[4-[(E)-4-hydroxybut-2-en-2-yl]triazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-[[4-[(E)-4-hydroxybut-2-en-2-yl]triazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol is C/C(=C\CO)c1cn(C[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)nn1.
What is the InChIKey of (2R,3R,4R,5R)-2-[[4-[(E)-4-hydroxybut-2-en-2-yl]triazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is XSKYAJLEDZXIAN-FGUCSCRLSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-7(2-3-17)8-4-16(15-14-8)5-9-11(19)12(20)10(6-18)13-9/h2,4,9-13,17-20H,3,5-6H2,1H3/b7-2+/t9-,10-,11-,12-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-[[4-[(E)-4-hydroxybut-2-en-2-yl]triazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
(2R,3R,4R,5R)-2-[[4-[(E)-4-hydroxybut-2-en-2-yl]triazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 284.32 g/mol, XLogP of -2.27, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-[[4-[(E)-4-hydroxybut-2-en-2-yl]triazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 11254614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).