(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-[[4-(4-methylpiperazin-1-yl)phenoxy]methyl]triazol-1-yl]oxane-3,4-diol

C20H29N5O5 — CID 46227372

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-[[4-(4-methylpiperazin-1-yl)phenoxy]methyl]triazol-1-yl]oxane-3,4-diol
SMILESCN1CCN(c2ccc(OCc3cn([C@H]4CO[C@H](CO)[C@H](O)[C@@H]4O)nn3)cc2)CC1
InChIInChI=1S/C20H29N5O5/c1-23-6-8-24(9-7-23)15-2-4-16(5-3-15)29-12-14-10-25(22-21-14)17-13-30-18(11-26)20(28)19(17)27/h2-5,10,17-20,26-28H,6-9,11-13H2,1H3/t17-,18+,19+,20-/m0/s1
InChIKeyXCYXJGAEWFGLIL-NMLBUPMWSA-N
MW419.48 g/mol
LogP-0.74
Rot. Bonds6

About (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-[[4-(4-methylpiperazin-1-yl)phenoxy]methyl]triazol-1-yl]oxane-3,4-diol

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-[[4-(4-methylpiperazin-1-yl)phenoxy]methyl]triazol-1-yl]oxane-3,4-diol (PubChem CID 46227372) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-[[4-(4-methylpiperazin-1-yl)phenoxy]methyl]triazol-1-yl]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-[[4-(4-methylpiperazin-1-yl)phenoxy]methyl]triazol-1-yl]oxane-3,4-diol
PubChem CID46227372
Molecular FormulaC20H29N5O5
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-[[4-(4-methylpiperazin-1-yl)phenoxy]methyl]triazol-1-yl]oxane-3,4-diol
SMILESCN1CCN(c2ccc(OCc3cn([C@H]4CO[C@H](CO)[C@H](O)[C@@H]4O)nn3)cc2)CC1
InChIInChI=1S/C20H29N5O5/c1-23-6-8-24(9-7-23)15-2-4-16(5-3-15)29-12-14-10-25(22-21-14)17-13-30-18(11-26)20(28)19(17)27/h2-5,10,17-20,26-28H,6-9,11-13H2,1H3/t17-,18+,19+,20-/m0/s1
InChIKeyXCYXJGAEWFGLIL-NMLBUPMWSA-N
XLogP-0.74
TPSA116.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-[[4-(4-methylpiperazin-1-yl)phenoxy]methyl]triazol-1-yl]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-[[4-(4-methylpiperazin-1-yl)phenoxy]methyl]triazol-1-yl]oxane-3,4-diol (CID 46227372) is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-[[4-(4-methylpiperazin-1-yl)phenoxy]methyl]triazol-1-yl]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-[[4-(4-methylpiperazin-1-yl)phenoxy]methyl]triazol-1-yl]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-[[4-(4-methylpiperazin-1-yl)phenoxy]methyl]triazol-1-yl]oxane-3,4-diol is CN1CCN(c2ccc(OCc3cn([C@H]4CO[C@H](CO)[C@H](O)[C@@H]4O)nn3)cc2)CC1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-[[4-(4-methylpiperazin-1-yl)phenoxy]methyl]triazol-1-yl]oxane-3,4-diol?
The InChIKey is XCYXJGAEWFGLIL-NMLBUPMWSA-N. The full InChI is InChI=1S/C20H29N5O5/c1-23-6-8-24(9-7-23)15-2-4-16(5-3-15)29-12-14-10-25(22-21-14)17-13-30-18(11-26)20(28)19(17)27/h2-5,10,17-20,26-28H,6-9,11-13H2,1H3/t17-,18+,19+,20-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-[[4-(4-methylpiperazin-1-yl)phenoxy]methyl]triazol-1-yl]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-[[4-(4-methylpiperazin-1-yl)phenoxy]methyl]triazol-1-yl]oxane-3,4-diol has a molecular weight of 419.48 g/mol, XLogP of -0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-[[4-(4-methylpiperazin-1-yl)phenoxy]methyl]triazol-1-yl]oxane-3,4-diol is sourced from PubChem (CID 46227372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).