(2S,3R,4S,5R)-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1R)-1-aminopropyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolan-3-ol

C25H50N6O9 — CID 175825400

About (2S,3R,4S,5R)-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1R)-1-aminopropyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolan-3-ol

(2S,3R,4S,5R)-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1R)-1-aminopropyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 175825400) has the molecular formula C25H50N6O9 and a molecular weight of 578.71 g/mol. Its IUPAC name is (2S,3R,4S,5R)-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1R)-1-aminopropyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1R)-1-aminopropyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolan-3-ol
• PubChem CID: 175825400
• Molecular Formula: C25H50N6O9
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.36
• IUPAC Name: (2S,3R,4S,5R)-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1R)-1-aminopropyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolan-3-ol
• SMILES: CC[C@@H](N)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CN)CC[C@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)O1
• InChI: InChI=1S/C25H50N6O9/c1-2-11(27)16-6-5-13(29)24(36-16)38-20-15(31)7-14(30)18(33)22(20)40-25-19(34)21(17(9-32)37-25)39-23-12(28)4-3-10(8-26)35-23/h10-25,32-34H,2-9,26-31H2,1H3/t10-,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21+,22+,23+,24+,25-/m0/s1
• InChIKey: ZDDSAOLHZCMTFA-ZNLKNMGJSA-N
• XLogP: -4.00
• TPSA: 272.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	-4.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1R)-1-aminopropyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolan-3-ol?

The IUPAC name of (2S,3R,4S,5R)-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1R)-1-aminopropyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolan-3-ol (CID 175825400) is (2S,3R,4S,5R)-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1R)-1-aminopropyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolan-3-ol.

What is the SMILES notation for (2S,3R,4S,5R)-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1R)-1-aminopropyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolan-3-ol?

The canonical SMILES for (2S,3R,4S,5R)-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1R)-1-aminopropyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolan-3-ol is CC[C@@H](N)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CN)CC[C@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)O1.

What is the InChIKey of (2S,3R,4S,5R)-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1R)-1-aminopropyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolan-3-ol?

The InChIKey is ZDDSAOLHZCMTFA-ZNLKNMGJSA-N. The full InChI is InChI=1S/C25H50N6O9/c1-2-11(27)16-6-5-13(29)24(36-16)38-20-15(31)7-14(30)18(33)22(20)40-25-19(34)21(17(9-32)37-25)39-23-12(28)4-3-10(8-26)35-23/h10-25,32-34H,2-9,26-31H2,1H3/t10-,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21+,22+,23+,24+,25-/m0/s1.

What are the key properties of (2S,3R,4S,5R)-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1R)-1-aminopropyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolan-3-ol?

(2S,3R,4S,5R)-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1R)-1-aminopropyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 578.71 g/mol, XLogP of -4.00, 10 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1R)-1-aminopropyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 175825400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).