(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol

C30H55N3O10 — CID 90251286

IUPAC(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol
SMILESCCCCOC[C@H]1O[C@H](c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C30H55N3O10/c1-5-9-13-38-19-22-27(39-14-10-6-2)29(41-16-12-8-4)28(40-15-11-7-3)26(42-22)20-17-33(32-31-20)30-25(37)24(36)23(35)21(18-34)43-30/h17,21-30,34-37H,5-16,18-19H2,1-4H3/t21-,22-,23-,24+,25+,26-,27-,28?,29+,30+/m1/s1
InChIKeyKMCBWRQVBHVPBY-LFOGHEFUSA-N
MW617.78 g/mol
LogP2.06
Rot. Bonds20

About (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol (PubChem CID 90251286) has the molecular formula C30H55N3O10 and a molecular weight of 617.78 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol
PubChem CID90251286
Molecular FormulaC30H55N3O10
Molecular Weight617.78 g/mol
Exact Mass617.39
IUPAC Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol
SMILESCCCCOC[C@H]1O[C@H](c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C30H55N3O10/c1-5-9-13-38-19-22-27(39-14-10-6-2)29(41-16-12-8-4)28(40-15-11-7-3)26(42-22)20-17-33(32-31-20)30-25(37)24(36)23(35)21(18-34)43-30/h17,21-30,34-37H,5-16,18-19H2,1-4H3/t21-,22-,23-,24+,25+,26-,27-,28?,29+,30+/m1/s1
InChIKeyKMCBWRQVBHVPBY-LFOGHEFUSA-N
XLogP2.06
TPSA167.01 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.78
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol (CID 90251286) is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol is CCCCOC[C@H]1O[C@H](c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol?
The InChIKey is KMCBWRQVBHVPBY-LFOGHEFUSA-N. The full InChI is InChI=1S/C30H55N3O10/c1-5-9-13-38-19-22-27(39-14-10-6-2)29(41-16-12-8-4)28(40-15-11-7-3)26(42-22)20-17-33(32-31-20)30-25(37)24(36)23(35)21(18-34)43-30/h17,21-30,34-37H,5-16,18-19H2,1-4H3/t21-,22-,23-,24+,25+,26-,27-,28?,29+,30+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol?
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol has a molecular weight of 617.78 g/mol, XLogP of 2.06, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 90251286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).