(2R,3R,4S,6R)-4-[2-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol

C20H29N5O7 — CID 89372117

IUPAC(2R,3R,4S,6R)-4-[2-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol
SMILESC[C@@H]1C[C@H](N(C)CCc2cn([C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)nn2)[C@@H](O)[C@H](O)O1
InChIInChI=1S/C20H29N5O7/c1-12-9-16(19(28)20(29)32-12)23(2)8-7-14-10-24(22-21-14)17(11-26)18(27)13-3-5-15(6-4-13)25(30)31/h3-6,10,12,16-20,26-29H,7-9,11H2,1-2H3/t12-,16+,17-,18-,19-,20-/m1/s1
InChIKeyVXJISZCNFZFKGL-GFTMRBQNSA-N
MW451.48 g/mol
LogP-0.22
Rot. Bonds9

About (2R,3R,4S,6R)-4-[2-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol

(2R,3R,4S,6R)-4-[2-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol (PubChem CID 89372117) has the molecular formula C20H29N5O7 and a molecular weight of 451.48 g/mol. Its IUPAC name is (2R,3R,4S,6R)-4-[2-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol.

Molecular Properties

Compound Name(2R,3R,4S,6R)-4-[2-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol
PubChem CID89372117
Molecular FormulaC20H29N5O7
Molecular Weight451.48 g/mol
Exact Mass451.21
IUPAC Name(2R,3R,4S,6R)-4-[2-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol
SMILESC[C@@H]1C[C@H](N(C)CCc2cn([C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)nn2)[C@@H](O)[C@H](O)O1
InChIInChI=1S/C20H29N5O7/c1-12-9-16(19(28)20(29)32-12)23(2)8-7-14-10-24(22-21-14)17(11-26)18(27)13-3-5-15(6-4-13)25(30)31/h3-6,10,12,16-20,26-29H,7-9,11H2,1-2H3/t12-,16+,17-,18-,19-,20-/m1/s1
InChIKeyVXJISZCNFZFKGL-GFTMRBQNSA-N
XLogP-0.22
TPSA167.24 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 5-0.22
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,6R)-4-[2-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol?
The IUPAC name of (2R,3R,4S,6R)-4-[2-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol (CID 89372117) is (2R,3R,4S,6R)-4-[2-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol.
What is the SMILES notation for (2R,3R,4S,6R)-4-[2-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol?
The canonical SMILES for (2R,3R,4S,6R)-4-[2-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol is C[C@@H]1C[C@H](N(C)CCc2cn([C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)nn2)[C@@H](O)[C@H](O)O1.
What is the InChIKey of (2R,3R,4S,6R)-4-[2-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol?
The InChIKey is VXJISZCNFZFKGL-GFTMRBQNSA-N. The full InChI is InChI=1S/C20H29N5O7/c1-12-9-16(19(28)20(29)32-12)23(2)8-7-14-10-24(22-21-14)17(11-26)18(27)13-3-5-15(6-4-13)25(30)31/h3-6,10,12,16-20,26-29H,7-9,11H2,1-2H3/t12-,16+,17-,18-,19-,20-/m1/s1.
What are the key properties of (2R,3R,4S,6R)-4-[2-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol?
(2R,3R,4S,6R)-4-[2-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol has a molecular weight of 451.48 g/mol, XLogP of -0.22, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,6R)-4-[2-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol is sourced from PubChem (CID 89372117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).