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

C25H50N6O13 — CID 160903885

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

(3S)-4-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxybutan-2-one (PubChem CID 160903885) has the molecular formula C25H50N6O13 and a molecular weight of 642.70 g/mol. Its IUPAC name is (3S)-4-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxybutan-2-one.

Molecular Properties

• Compound Name: (3S)-4-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxybutan-2-one
• PubChem CID: 160903885
• Molecular Formula: C25H50N6O13
• Molecular Weight: 642.70 g/mol
• Exact Mass: 642.34
• IUPAC Name: (3S)-4-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxybutan-2-one
• SMILES: NC[C@H](O)C(=O)C[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CNCC(N)CO)[C@@H](O)[C@H](O)[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/C25H50N6O13/c26-3-12(35)11(34)2-8-1-10(28)23(21(40)22(8)43-25-20(39)15(29)17(36)14(7-33)42-25)44-24-16(30)19(38)18(37)13(41-24)5-31-4-9(27)6-32/h8-10,12-25,31-33,35-40H,1-7,26-30H2/t8-,9?,10-,12-,13+,14+,15-,16+,17+,18+,19+,20+,21+,22-,23?,24+,25+/m0/s1
• InChIKey: NPOHJWWWXLFWHE-HIHSHYGASA-N
• XLogP: -8.81
• TPSA: 357.96 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.70
LogP ≤ 5	-8.81
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of (3S)-4-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxybutan-2-one (CID 160903885) is (3S)-4-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxybutan-2-one.

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

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

The InChIKey is NPOHJWWWXLFWHE-HIHSHYGASA-N. The full InChI is InChI=1S/C25H50N6O13/c26-3-12(35)11(34)2-8-1-10(28)23(21(40)22(8)43-25-20(39)15(29)17(36)14(7-33)42-25)44-24-16(30)19(38)18(37)13(41-24)5-31-4-9(27)6-32/h8-10,12-25,31-33,35-40H,1-7,26-30H2/t8-,9?,10-,12-,13+,14+,15-,16+,17+,18+,19+,20+,21+,22-,23?,24+,25+/m0/s1.

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

(3S)-4-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxybutan-2-one has a molecular weight of 642.70 g/mol, XLogP of -8.81, 14 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-1-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxybutan-2-one is sourced from PubChem (CID 160903885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).