(2R,3R,4S,6R)-4-[2-[1-[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol

C21H31N5O6 — CID 143101389

IUPAC(2R,3R,4S,6R)-4-[2-[1-[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol
SMILESCO[C@@H]1O[C@H](C)C[C@H](N(C)CCc2cn([C@H](CO)Cc3ccc([N+](=O)[O-])cc3)nn2)[C@H]1O
InChIInChI=1S/C21H31N5O6/c1-14-10-19(20(28)21(31-3)32-14)24(2)9-8-16-12-25(23-22-16)18(13-27)11-15-4-6-17(7-5-15)26(29)30/h4-7,12,14,18-21,27-28H,8-11,13H2,1-3H3/t14-,18+,19+,20-,21-/m1/s1
InChIKeyJKAQPDDELVWIQE-NKXUHPISSA-N
MW449.51 g/mol
LogP0.95
Rot. Bonds10

About (2R,3R,4S,6R)-4-[2-[1-[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol

(2R,3R,4S,6R)-4-[2-[1-[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol (PubChem CID 143101389) has the molecular formula C21H31N5O6 and a molecular weight of 449.51 g/mol. Its IUPAC name is (2R,3R,4S,6R)-4-[2-[1-[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,6R)-4-[2-[1-[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol
PubChem CID143101389
Molecular FormulaC21H31N5O6
Molecular Weight449.51 g/mol
Exact Mass449.23
IUPAC Name(2R,3R,4S,6R)-4-[2-[1-[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol
SMILESCO[C@@H]1O[C@H](C)C[C@H](N(C)CCc2cn([C@H](CO)Cc3ccc([N+](=O)[O-])cc3)nn2)[C@H]1O
InChIInChI=1S/C21H31N5O6/c1-14-10-19(20(28)21(31-3)32-14)24(2)9-8-16-12-25(23-22-16)18(13-27)11-15-4-6-17(7-5-15)26(29)30/h4-7,12,14,18-21,27-28H,8-11,13H2,1-3H3/t14-,18+,19+,20-,21-/m1/s1
InChIKeyJKAQPDDELVWIQE-NKXUHPISSA-N
XLogP0.95
TPSA136.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,6R)-4-[2-[1-[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol?
The IUPAC name of (2R,3R,4S,6R)-4-[2-[1-[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol (CID 143101389) is (2R,3R,4S,6R)-4-[2-[1-[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol.
What is the SMILES notation for (2R,3R,4S,6R)-4-[2-[1-[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol?
The canonical SMILES for (2R,3R,4S,6R)-4-[2-[1-[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol is CO[C@@H]1O[C@H](C)C[C@H](N(C)CCc2cn([C@H](CO)Cc3ccc([N+](=O)[O-])cc3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,6R)-4-[2-[1-[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol?
The InChIKey is JKAQPDDELVWIQE-NKXUHPISSA-N. The full InChI is InChI=1S/C21H31N5O6/c1-14-10-19(20(28)21(31-3)32-14)24(2)9-8-16-12-25(23-22-16)18(13-27)11-15-4-6-17(7-5-15)26(29)30/h4-7,12,14,18-21,27-28H,8-11,13H2,1-3H3/t14-,18+,19+,20-,21-/m1/s1.
What are the key properties of (2R,3R,4S,6R)-4-[2-[1-[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol?
(2R,3R,4S,6R)-4-[2-[1-[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol has a molecular weight of 449.51 g/mol, XLogP of 0.95, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,6R)-4-[2-[1-[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol is sourced from PubChem (CID 143101389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).