3-[(1R,2S,3S,4R,5S)-5-amino-2-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea

C21H42N6O13 — CID 11093115

About 3-[(1R,2S,3S,4R,5S)-5-amino-2-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea

3-[(1R,2S,3S,4R,5S)-5-amino-2-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea (PubChem CID 11093115) has the molecular formula C21H42N6O13 and a molecular weight of 586.60 g/mol. Its IUPAC name is 3-[(1R,2S,3S,4R,5S)-5-amino-2-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea.

Molecular Properties

• Compound Name: 3-[(1R,2S,3S,4R,5S)-5-amino-2-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea
• PubChem CID: 11093115
• Molecular Formula: C21H42N6O13
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.28
• IUPAC Name: 3-[(1R,2S,3S,4R,5S)-5-amino-2-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea
• SMILES: NCCN(O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]1O
• InChI: InChI=1S/C21H42N6O13/c22-1-2-27(36)21(35)26-7-3-6(24)17(39-20-15(33)14(32)12(30)8(4-23)37-20)16(34)18(7)40-19-13(31)10(25)11(29)9(5-28)38-19/h6-20,28-34,36H,1-5,22-25H2,(H,26,35)/t6-,7+,8+,9-,10+,11-,12+,13-,14-,15+,16-,17+,18-,19-,20+/m0/s1
• InChIKey: RVLZIRGCVBUBHG-HPUSOZLMSA-N
• XLogP: -7.89
• TPSA: 335.18 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	-7.89
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3S,4R,5S)-5-amino-2-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea?

The IUPAC name of 3-[(1R,2S,3S,4R,5S)-5-amino-2-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea (CID 11093115) is 3-[(1R,2S,3S,4R,5S)-5-amino-2-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea.

What is the SMILES notation for 3-[(1R,2S,3S,4R,5S)-5-amino-2-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea?

The canonical SMILES for 3-[(1R,2S,3S,4R,5S)-5-amino-2-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea is NCCN(O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[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 3-[(1R,2S,3S,4R,5S)-5-amino-2-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea?

The InChIKey is RVLZIRGCVBUBHG-HPUSOZLMSA-N. The full InChI is InChI=1S/C21H42N6O13/c22-1-2-27(36)21(35)26-7-3-6(24)17(39-20-15(33)14(32)12(30)8(4-23)37-20)16(34)18(7)40-19-13(31)10(25)11(29)9(5-28)38-19/h6-20,28-34,36H,1-5,22-25H2,(H,26,35)/t6-,7+,8+,9-,10+,11-,12+,13-,14-,15+,16-,17+,18-,19-,20+/m0/s1.

What are the key properties of 3-[(1R,2S,3S,4R,5S)-5-amino-2-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea?

3-[(1R,2S,3S,4R,5S)-5-amino-2-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea has a molecular weight of 586.60 g/mol, XLogP of -7.89, 9 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,2S,3S,4R,5S)-5-amino-2-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea is sourced from PubChem (CID 11093115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).