(2R,3R,4R,5R)-2-[(1S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2,2-difluorocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

C21H39F2N5O6 — CID 10255231

About (2R,3R,4R,5R)-2-[(1S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2,2-difluorocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

(2R,3R,4R,5R)-2-[(1S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2,2-difluorocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (PubChem CID 10255231) has the molecular formula C21H39F2N5O6 and a molecular weight of 495.57 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[(1S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2,2-difluorocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-2-[(1S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2,2-difluorocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
• PubChem CID: 10255231
• Molecular Formula: C21H39F2N5O6
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.29
• IUPAC Name: (2R,3R,4R,5R)-2-[(1S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2,2-difluorocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
• SMILES: CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)C(F)(F)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
• InChI: InChI=1S/C21H39F2N5O6/c1-4-28-13-7-12(26)16(33-18-11(25)6-5-10(8-24)32-18)21(22,23)17(13)34-19-14(29)15(27-3)20(2,30)9-31-19/h5,11-19,27-30H,4,6-9,24-26H2,1-3H3/t11-,12+,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1
• InChIKey: IJKDDWUVMVUEKK-IUOHGJDLSA-N
• XLogP: -1.93
• TPSA: 179.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[(1S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2,2-difluorocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?

The IUPAC name of (2R,3R,4R,5R)-2-[(1S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2,2-difluorocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (CID 10255231) is (2R,3R,4R,5R)-2-[(1S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2,2-difluorocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

What is the SMILES notation for (2R,3R,4R,5R)-2-[(1S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2,2-difluorocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?

The canonical SMILES for (2R,3R,4R,5R)-2-[(1S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2,2-difluorocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)C(F)(F)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.

What is the InChIKey of (2R,3R,4R,5R)-2-[(1S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2,2-difluorocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?

The InChIKey is IJKDDWUVMVUEKK-IUOHGJDLSA-N. The full InChI is InChI=1S/C21H39F2N5O6/c1-4-28-13-7-12(26)16(33-18-11(25)6-5-10(8-24)32-18)21(22,23)17(13)34-19-14(29)15(27-3)20(2,30)9-31-19/h5,11-19,27-30H,4,6-9,24-26H2,1-3H3/t11-,12+,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1.

What are the key properties of (2R,3R,4R,5R)-2-[(1S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2,2-difluorocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?

(2R,3R,4R,5R)-2-[(1S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2,2-difluorocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol has a molecular weight of 495.57 g/mol, XLogP of -1.93, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-2-[(1S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2,2-difluorocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is sourced from PubChem (CID 10255231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).