(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[5-[(2-nitro-5-prop-2-ynoxyphenoxy)methyl]triazol-1-yl]methyl]pyrrolidine-3,4-diol

C18H21N5O7 — CID 11304681

IUPAC(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[5-[(2-nitro-5-prop-2-ynoxyphenoxy)methyl]triazol-1-yl]methyl]pyrrolidine-3,4-diol
SMILESC#CCOc1ccc([N+](=O)[O-])c(OCc2cnnn2C[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C18H21N5O7/c1-2-5-29-12-3-4-15(23(27)28)16(6-12)30-10-11-7-19-21-22(11)8-13-17(25)18(26)14(9-24)20-13/h1,3-4,6-7,13-14,17-18,20,24-26H,5,8-10H2/t13-,14-,17-,18-/m1/s1
InChIKeyARDUTXZJPIUNKO-DTTOXWODSA-N
MW419.39 g/mol
LogP-1.17
Rot. Bonds9

About (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[5-[(2-nitro-5-prop-2-ynoxyphenoxy)methyl]triazol-1-yl]methyl]pyrrolidine-3,4-diol

(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[5-[(2-nitro-5-prop-2-ynoxyphenoxy)methyl]triazol-1-yl]methyl]pyrrolidine-3,4-diol (PubChem CID 11304681) has the molecular formula C18H21N5O7 and a molecular weight of 419.39 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[5-[(2-nitro-5-prop-2-ynoxyphenoxy)methyl]triazol-1-yl]methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[5-[(2-nitro-5-prop-2-ynoxyphenoxy)methyl]triazol-1-yl]methyl]pyrrolidine-3,4-diol
PubChem CID11304681
Molecular FormulaC18H21N5O7
Molecular Weight419.39 g/mol
Exact Mass419.14
IUPAC Name(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[5-[(2-nitro-5-prop-2-ynoxyphenoxy)methyl]triazol-1-yl]methyl]pyrrolidine-3,4-diol
SMILESC#CCOc1ccc([N+](=O)[O-])c(OCc2cnnn2C[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C18H21N5O7/c1-2-5-29-12-3-4-15(23(27)28)16(6-12)30-10-11-7-19-21-22(11)8-13-17(25)18(26)14(9-24)20-13/h1,3-4,6-7,13-14,17-18,20,24-26H,5,8-10H2/t13-,14-,17-,18-/m1/s1
InChIKeyARDUTXZJPIUNKO-DTTOXWODSA-N
XLogP-1.17
TPSA165.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.39
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[5-[(2-nitro-5-prop-2-ynoxyphenoxy)methyl]triazol-1-yl]methyl]pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[5-[(2-nitro-5-prop-2-ynoxyphenoxy)methyl]triazol-1-yl]methyl]pyrrolidine-3,4-diol (CID 11304681) is (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[5-[(2-nitro-5-prop-2-ynoxyphenoxy)methyl]triazol-1-yl]methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[5-[(2-nitro-5-prop-2-ynoxyphenoxy)methyl]triazol-1-yl]methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[5-[(2-nitro-5-prop-2-ynoxyphenoxy)methyl]triazol-1-yl]methyl]pyrrolidine-3,4-diol is C#CCOc1ccc([N+](=O)[O-])c(OCc2cnnn2C[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)c1.
What is the InChIKey of (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[5-[(2-nitro-5-prop-2-ynoxyphenoxy)methyl]triazol-1-yl]methyl]pyrrolidine-3,4-diol?
The InChIKey is ARDUTXZJPIUNKO-DTTOXWODSA-N. The full InChI is InChI=1S/C18H21N5O7/c1-2-5-29-12-3-4-15(23(27)28)16(6-12)30-10-11-7-19-21-22(11)8-13-17(25)18(26)14(9-24)20-13/h1,3-4,6-7,13-14,17-18,20,24-26H,5,8-10H2/t13-,14-,17-,18-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[5-[(2-nitro-5-prop-2-ynoxyphenoxy)methyl]triazol-1-yl]methyl]pyrrolidine-3,4-diol?
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[5-[(2-nitro-5-prop-2-ynoxyphenoxy)methyl]triazol-1-yl]methyl]pyrrolidine-3,4-diol has a molecular weight of 419.39 g/mol, XLogP of -1.17, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[5-[(2-nitro-5-prop-2-ynoxyphenoxy)methyl]triazol-1-yl]methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 11304681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).