(2R,3R,4R,5R)-2-[[5-(diethoxymethyl)-4-phenyltriazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol

C19H28N4O5 — CID 11349876

IUPAC(2R,3R,4R,5R)-2-[[5-(diethoxymethyl)-4-phenyltriazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESCCOC(OCC)c1c(-c2ccccc2)nnn1C[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H28N4O5/c1-3-27-19(28-4-2)16-15(12-8-6-5-7-9-12)21-22-23(16)10-13-17(25)18(26)14(11-24)20-13/h5-9,13-14,17-20,24-26H,3-4,10-11H2,1-2H3/t13-,14-,17-,18-/m1/s1
InChIKeyWHRPBRHRYSYRDL-DTTOXWODSA-N
MW392.46 g/mol
LogP0.07
Rot. Bonds9

About (2R,3R,4R,5R)-2-[[5-(diethoxymethyl)-4-phenyltriazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol

(2R,3R,4R,5R)-2-[[5-(diethoxymethyl)-4-phenyltriazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 11349876) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[[5-(diethoxymethyl)-4-phenyltriazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-[[5-(diethoxymethyl)-4-phenyltriazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID11349876
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Name(2R,3R,4R,5R)-2-[[5-(diethoxymethyl)-4-phenyltriazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESCCOC(OCC)c1c(-c2ccccc2)nnn1C[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H28N4O5/c1-3-27-19(28-4-2)16-15(12-8-6-5-7-9-12)21-22-23(16)10-13-17(25)18(26)14(11-24)20-13/h5-9,13-14,17-20,24-26H,3-4,10-11H2,1-2H3/t13-,14-,17-,18-/m1/s1
InChIKeyWHRPBRHRYSYRDL-DTTOXWODSA-N
XLogP0.07
TPSA121.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[[5-(diethoxymethyl)-4-phenyltriazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-[[5-(diethoxymethyl)-4-phenyltriazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol (CID 11349876) is (2R,3R,4R,5R)-2-[[5-(diethoxymethyl)-4-phenyltriazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-[[5-(diethoxymethyl)-4-phenyltriazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-[[5-(diethoxymethyl)-4-phenyltriazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol is CCOC(OCC)c1c(-c2ccccc2)nnn1C[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-2-[[5-(diethoxymethyl)-4-phenyltriazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is WHRPBRHRYSYRDL-DTTOXWODSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-3-27-19(28-4-2)16-15(12-8-6-5-7-9-12)21-22-23(16)10-13-17(25)18(26)14(11-24)20-13/h5-9,13-14,17-20,24-26H,3-4,10-11H2,1-2H3/t13-,14-,17-,18-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-[[5-(diethoxymethyl)-4-phenyltriazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
(2R,3R,4R,5R)-2-[[5-(diethoxymethyl)-4-phenyltriazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 392.46 g/mol, XLogP of 0.07, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-[[5-(diethoxymethyl)-4-phenyltriazol-1-yl]methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 11349876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).