(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3S,4S,5R,6R)-6-(aminomethyl)-4-fluoro-5-hydroxy-3-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol

C31H52FN5O13 — CID 167267448

IUPAC(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3S,4S,5R,6R)-6-(aminomethyl)-4-fluoro-5-hydroxy-3-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol
SMILESNC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](F)[C@H]3OCc3ccccc3)O[C@@H]2CCO)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H52FN5O13/c32-18-21(40)16(9-33)47-31(27(18)44-11-12-4-2-1-3-5-12)48-25-14(36)8-13(35)20(39)28(25)50-30-24(43)26(15(45-30)6-7-38)49-29-19(37)23(42)22(41)17(10-34)46-29/h1-5,13-31,38-43H,6-11,33-37H2/t13-,14+,15-,16-,17+,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-/m1/s1
InChIKeyFCPBLNDOHJUBAU-QGIZJYPCSA-N
MW721.78 g/mol
LogP-5.27
Rot. Bonds13

About (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3S,4S,5R,6R)-6-(aminomethyl)-4-fluoro-5-hydroxy-3-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol

(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3S,4S,5R,6R)-6-(aminomethyl)-4-fluoro-5-hydroxy-3-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol (PubChem CID 167267448) has the molecular formula C31H52FN5O13 and a molecular weight of 721.78 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3S,4S,5R,6R)-6-(aminomethyl)-4-fluoro-5-hydroxy-3-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3S,4S,5R,6R)-6-(aminomethyl)-4-fluoro-5-hydroxy-3-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol
PubChem CID167267448
Molecular FormulaC31H52FN5O13
Molecular Weight721.78 g/mol
Exact Mass721.35
IUPAC Name(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3S,4S,5R,6R)-6-(aminomethyl)-4-fluoro-5-hydroxy-3-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol
SMILESNC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](F)[C@H]3OCc3ccccc3)O[C@@H]2CCO)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H52FN5O13/c32-18-21(40)16(9-33)47-31(27(18)44-11-12-4-2-1-3-5-12)48-25-14(36)8-13(35)20(39)28(25)50-30-24(43)26(15(45-30)6-7-38)49-29-19(37)23(42)22(41)17(10-34)46-29/h1-5,13-31,38-43H,6-11,33-37H2/t13-,14+,15-,16-,17+,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-/m1/s1
InChIKeyFCPBLNDOHJUBAU-QGIZJYPCSA-N
XLogP-5.27
TPSA316.09 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.78
LogP ≤ 5-5.27
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Analyze (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3S,4S,5R,6R)-6-(aminomethyl)-4-fluoro-5-hydroxy-3-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3S,4S,5R,6R)-6-(aminomethyl)-4-fluoro-5-hydroxy-3-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3S,4S,5R,6R)-6-(aminomethyl)-4-fluoro-5-hydroxy-3-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol (CID 167267448) is (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3S,4S,5R,6R)-6-(aminomethyl)-4-fluoro-5-hydroxy-3-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3S,4S,5R,6R)-6-(aminomethyl)-4-fluoro-5-hydroxy-3-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3S,4S,5R,6R)-6-(aminomethyl)-4-fluoro-5-hydroxy-3-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol is NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](F)[C@H]3OCc3ccccc3)O[C@@H]2CCO)[C@H](N)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3S,4S,5R,6R)-6-(aminomethyl)-4-fluoro-5-hydroxy-3-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol?
The InChIKey is FCPBLNDOHJUBAU-QGIZJYPCSA-N. The full InChI is InChI=1S/C31H52FN5O13/c32-18-21(40)16(9-33)47-31(27(18)44-11-12-4-2-1-3-5-12)48-25-14(36)8-13(35)20(39)28(25)50-30-24(43)26(15(45-30)6-7-38)49-29-19(37)23(42)22(41)17(10-34)46-29/h1-5,13-31,38-43H,6-11,33-37H2/t13-,14+,15-,16-,17+,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-/m1/s1.
What are the key properties of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3S,4S,5R,6R)-6-(aminomethyl)-4-fluoro-5-hydroxy-3-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol?
(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3S,4S,5R,6R)-6-(aminomethyl)-4-fluoro-5-hydroxy-3-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol has a molecular weight of 721.78 g/mol, XLogP of -5.27, 13 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3S,4S,5R,6R)-6-(aminomethyl)-4-fluoro-5-hydroxy-3-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(2-hydroxyethyl)oxolan-3-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 167267448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).