(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-5-[(4-fluorophenyl)methoxy]-6-[(4-fluorophenyl)methoxymethyl]-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

C32H46F2N4O11 — CID 162643093

IUPAC(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-5-[(4-fluorophenyl)methoxy]-6-[(4-fluorophenyl)methoxymethyl]-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
SMILESNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](COCc4ccc(F)cc4)[C@@H](OCc4ccc(F)cc4)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H46F2N4O11/c33-16-5-1-14(2-6-16)11-44-13-21-30(45-12-15-3-7-17(34)8-4-15)22(38)24(40)31(47-21)48-28-18(36)9-19(37)29(27(28)43)49-32-26(42)25(41)23(39)20(10-35)46-32/h1-8,18-32,39-43H,9-13,35-38H2/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27-,28+,29-,30-,31-,32-/m1/s1
InChIKeyYBJHYLFJPIHZPO-CAPDEMQOSA-N
MW700.73 g/mol
LogP-2.56
Rot. Bonds12

About (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-5-[(4-fluorophenyl)methoxy]-6-[(4-fluorophenyl)methoxymethyl]-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-5-[(4-fluorophenyl)methoxy]-6-[(4-fluorophenyl)methoxymethyl]-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol (PubChem CID 162643093) has the molecular formula C32H46F2N4O11 and a molecular weight of 700.73 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-5-[(4-fluorophenyl)methoxy]-6-[(4-fluorophenyl)methoxymethyl]-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-5-[(4-fluorophenyl)methoxy]-6-[(4-fluorophenyl)methoxymethyl]-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
PubChem CID162643093
Molecular FormulaC32H46F2N4O11
Molecular Weight700.73 g/mol
Exact Mass700.31
IUPAC Name(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-5-[(4-fluorophenyl)methoxy]-6-[(4-fluorophenyl)methoxymethyl]-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
SMILESNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](COCc4ccc(F)cc4)[C@@H](OCc4ccc(F)cc4)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H46F2N4O11/c33-16-5-1-14(2-6-16)11-44-13-21-30(45-12-15-3-7-17(34)8-4-15)22(38)24(40)31(47-21)48-28-18(36)9-19(37)29(27(28)43)49-32-26(42)25(41)23(39)20(10-35)46-32/h1-8,18-32,39-43H,9-13,35-38H2/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27-,28+,29-,30-,31-,32-/m1/s1
InChIKeyYBJHYLFJPIHZPO-CAPDEMQOSA-N
XLogP-2.56
TPSA260.61 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.73
LogP ≤ 5-2.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-5-[(4-fluorophenyl)methoxy]-6-[(4-fluorophenyl)methoxymethyl]-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-5-[(4-fluorophenyl)methoxy]-6-[(4-fluorophenyl)methoxymethyl]-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-5-[(4-fluorophenyl)methoxy]-6-[(4-fluorophenyl)methoxymethyl]-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol (CID 162643093) is (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-5-[(4-fluorophenyl)methoxy]-6-[(4-fluorophenyl)methoxymethyl]-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-5-[(4-fluorophenyl)methoxy]-6-[(4-fluorophenyl)methoxymethyl]-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-5-[(4-fluorophenyl)methoxy]-6-[(4-fluorophenyl)methoxymethyl]-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol is NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](COCc4ccc(F)cc4)[C@@H](OCc4ccc(F)cc4)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-5-[(4-fluorophenyl)methoxy]-6-[(4-fluorophenyl)methoxymethyl]-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The InChIKey is YBJHYLFJPIHZPO-CAPDEMQOSA-N. The full InChI is InChI=1S/C32H46F2N4O11/c33-16-5-1-14(2-6-16)11-44-13-21-30(45-12-15-3-7-17(34)8-4-15)22(38)24(40)31(47-21)48-28-18(36)9-19(37)29(27(28)43)49-32-26(42)25(41)23(39)20(10-35)46-32/h1-8,18-32,39-43H,9-13,35-38H2/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27-,28+,29-,30-,31-,32-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-5-[(4-fluorophenyl)methoxy]-6-[(4-fluorophenyl)methoxymethyl]-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-5-[(4-fluorophenyl)methoxy]-6-[(4-fluorophenyl)methoxymethyl]-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol has a molecular weight of 700.73 g/mol, XLogP of -2.56, 12 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-4-amino-5-[(4-fluorophenyl)methoxy]-6-[(4-fluorophenyl)methoxymethyl]-3-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 162643093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).