(3S,4R)-5-amino-2-(aminomethyl)-6-[(2R,5R)-5-[(2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxyheptoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol

C24H50N6O13 — CID 71068079

About (3S,4R)-5-amino-2-(aminomethyl)-6-[(2R,5R)-5-[(2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxyheptoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol

(3S,4R)-5-amino-2-(aminomethyl)-6-[(2R,5R)-5-[(2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxyheptoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (PubChem CID 71068079) has the molecular formula C24H50N6O13 and a molecular weight of 630.69 g/mol. Its IUPAC name is (3S,4R)-5-amino-2-(aminomethyl)-6-[(2R,5R)-5-[(2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxyheptoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.

Molecular Properties

• Compound Name: (3S,4R)-5-amino-2-(aminomethyl)-6-[(2R,5R)-5-[(2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxyheptoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
• PubChem CID: 71068079
• Molecular Formula: C24H50N6O13
• Molecular Weight: 630.69 g/mol
• Exact Mass: 630.34
• IUPAC Name: (3S,4R)-5-amino-2-(aminomethyl)-6-[(2R,5R)-5-[(2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxyheptoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
• SMILES: CC(O)[C@H](N)CC(N)[C@H](CO[C@@H]1O[C@H](CO)C(OC2OC(CN)[C@@H](O)[C@H](O)C2N)C1O)O[C@H]1OC(CN)[C@@H](O)[C@H](O)C1N
• InChI: InChI=1S/C24H50N6O13/c1-7(32)8(27)2-9(28)13(42-22-14(29)18(35)16(33)10(3-25)39-22)6-38-24-20(37)21(12(5-31)41-24)43-23-15(30)19(36)17(34)11(4-26)40-23/h7-24,31-37H,2-6,25-30H2,1H3/t7?,8-,9?,10?,11?,12-,13+,14?,15?,16-,17-,18-,19-,20?,21?,22-,23?,24-/m1/s1
• InChIKey: UAOJMTFYIAAMQO-NXBXFBIJSA-N
• XLogP: -8.26
• TPSA: 353.11 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.69
LogP ≤ 5	-8.26
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-5-amino-2-(aminomethyl)-6-[(2R,5R)-5-[(2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxyheptoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The IUPAC name of (3S,4R)-5-amino-2-(aminomethyl)-6-[(2R,5R)-5-[(2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxyheptoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (CID 71068079) is (3S,4R)-5-amino-2-(aminomethyl)-6-[(2R,5R)-5-[(2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxyheptoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.

What is the SMILES notation for (3S,4R)-5-amino-2-(aminomethyl)-6-[(2R,5R)-5-[(2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxyheptoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The canonical SMILES for (3S,4R)-5-amino-2-(aminomethyl)-6-[(2R,5R)-5-[(2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxyheptoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is CC(O)[C@H](N)CC(N)[C@H](CO[C@@H]1O[C@H](CO)C(OC2OC(CN)[C@@H](O)[C@H](O)C2N)C1O)O[C@H]1OC(CN)[C@@H](O)[C@H](O)C1N.

What is the InChIKey of (3S,4R)-5-amino-2-(aminomethyl)-6-[(2R,5R)-5-[(2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxyheptoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The InChIKey is UAOJMTFYIAAMQO-NXBXFBIJSA-N. The full InChI is InChI=1S/C24H50N6O13/c1-7(32)8(27)2-9(28)13(42-22-14(29)18(35)16(33)10(3-25)39-22)6-38-24-20(37)21(12(5-31)41-24)43-23-15(30)19(36)17(34)11(4-26)40-23/h7-24,31-37H,2-6,25-30H2,1H3/t7?,8-,9?,10?,11?,12-,13+,14?,15?,16-,17-,18-,19-,20?,21?,22-,23?,24-/m1/s1.

What are the key properties of (3S,4R)-5-amino-2-(aminomethyl)-6-[(2R,5R)-5-[(2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxyheptoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

(3S,4R)-5-amino-2-(aminomethyl)-6-[(2R,5R)-5-[(2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxyheptoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol has a molecular weight of 630.69 g/mol, XLogP of -8.26, 14 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-5-amino-2-(aminomethyl)-6-[(2R,5R)-5-[(2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxyheptoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 71068079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).