(3S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one

C26H52N6O12 — CID 159526491

About (3S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one

(3S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one (PubChem CID 159526491) has the molecular formula C26H52N6O12 and a molecular weight of 640.73 g/mol. Its IUPAC name is (3S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one.

Molecular Properties

• Compound Name: (3S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one
• PubChem CID: 159526491
• Molecular Formula: C26H52N6O12
• Molecular Weight: 640.73 g/mol
• Exact Mass: 640.36
• IUPAC Name: (3S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one
• SMILES: NCC[C@H](O)C(=O)C[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CNCC(N)CO)[C@@H](O)C[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
• InChI: InChI=1S/C26H52N6O12/c27-2-1-14(35)15(36)4-10-3-12(29)24(22(40)23(10)43-26-21(39)19(31)20(38)18(9-34)42-26)44-25-13(30)5-16(37)17(41-25)7-32-6-11(28)8-33/h10-14,16-26,32-35,37-40H,1-9,27-31H2/t10-,11?,12-,13+,14-,16-,17+,18+,19-,20+,21+,22+,23-,24+,25+,26+/m0/s1
• InChIKey: APBLIJOYSPHUNP-AANNGIBNSA-N
• XLogP: -7.39
• TPSA: 337.73 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.73
LogP ≤ 5	-7.39
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (3S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one?

The IUPAC name of (3S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one (CID 159526491) is (3S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one.

What is the SMILES notation for (3S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one?

The canonical SMILES for (3S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one is NCC[C@H](O)C(=O)C[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CNCC(N)CO)[C@@H](O)C[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.

What is the InChIKey of (3S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one?

The InChIKey is APBLIJOYSPHUNP-AANNGIBNSA-N. The full InChI is InChI=1S/C26H52N6O12/c27-2-1-14(35)15(36)4-10-3-12(29)24(22(40)23(10)43-26-21(39)19(31)20(38)18(9-34)42-26)44-25-13(30)5-16(37)17(41-25)7-32-6-11(28)8-33/h10-14,16-26,32-35,37-40H,1-9,27-31H2/t10-,11?,12-,13+,14-,16-,17+,18+,19-,20+,21+,22+,23-,24+,25+,26+/m0/s1.

What are the key properties of (3S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one?

(3S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one has a molecular weight of 640.73 g/mol, XLogP of -7.39, 15 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one is sourced from PubChem (CID 159526491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).