[(3S,5R,6S)-3-amino-2-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]cyclohexyl] methanesulfonate

C23H46N6O12S — CID 89340376

About [(3S,5R,6S)-3-amino-2-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]cyclohexyl] methanesulfonate

[(3S,5R,6S)-3-amino-2-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]cyclohexyl] methanesulfonate (PubChem CID 89340376) has the molecular formula C23H46N6O12S and a molecular weight of 630.72 g/mol. Its IUPAC name is [(3S,5R,6S)-3-amino-2-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]cyclohexyl] methanesulfonate.

Molecular Properties

• Compound Name: [(3S,5R,6S)-3-amino-2-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]cyclohexyl] methanesulfonate
• PubChem CID: 89340376
• Molecular Formula: C23H46N6O12S
• Molecular Weight: 630.72 g/mol
• Exact Mass: 630.29
• IUPAC Name: [(3S,5R,6S)-3-amino-2-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]cyclohexyl] methanesulfonate
• SMILES: CS(=O)(=O)OC1C(O[C@H]2OC(CN)CCC2N)[C@@H](N)C[C@@H](NC(=O)[C@@H](O)CCN)[C@@H]1O[C@H]1OC(CO)[C@@H](O)[C@H](N)C1O
• InChI: InChI=1S/C23H46N6O12S/c1-42(35,36)41-20-18(39-22-10(26)3-2-9(7-25)37-22)11(27)6-12(29-21(34)13(31)4-5-24)19(20)40-23-17(33)15(28)16(32)14(8-30)38-23/h9-20,22-23,30-33H,2-8,24-28H2,1H3,(H,29,34)/t9?,10?,11-,12+,13-,14?,15-,16+,17?,18?,19-,20?,22+,23+/m0/s1
• InChIKey: YGMOSAQEKVYZNW-CVJWGZRZSA-N
• XLogP: -6.42
• TPSA: 320.41 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	-6.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6S)-3-amino-2-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]cyclohexyl] methanesulfonate?

The IUPAC name of [(3S,5R,6S)-3-amino-2-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]cyclohexyl] methanesulfonate (CID 89340376) is [(3S,5R,6S)-3-amino-2-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]cyclohexyl] methanesulfonate.

What is the SMILES notation for [(3S,5R,6S)-3-amino-2-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]cyclohexyl] methanesulfonate?

The canonical SMILES for [(3S,5R,6S)-3-amino-2-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]cyclohexyl] methanesulfonate is CS(=O)(=O)OC1C(O[C@H]2OC(CN)CCC2N)[C@@H](N)C[C@@H](NC(=O)[C@@H](O)CCN)[C@@H]1O[C@H]1OC(CO)[C@@H](O)[C@H](N)C1O.

What is the InChIKey of [(3S,5R,6S)-3-amino-2-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]cyclohexyl] methanesulfonate?

The InChIKey is YGMOSAQEKVYZNW-CVJWGZRZSA-N. The full InChI is InChI=1S/C23H46N6O12S/c1-42(35,36)41-20-18(39-22-10(26)3-2-9(7-25)37-22)11(27)6-12(29-21(34)13(31)4-5-24)19(20)40-23-17(33)15(28)16(32)14(8-30)38-23/h9-20,22-23,30-33H,2-8,24-28H2,1H3,(H,29,34)/t9?,10?,11-,12+,13-,14?,15-,16+,17?,18?,19-,20?,22+,23+/m0/s1.

What are the key properties of [(3S,5R,6S)-3-amino-2-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]cyclohexyl] methanesulfonate?

[(3S,5R,6S)-3-amino-2-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]cyclohexyl] methanesulfonate has a molecular weight of 630.72 g/mol, XLogP of -6.42, 12 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,6S)-3-amino-2-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]cyclohexyl] methanesulfonate is sourced from PubChem (CID 89340376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).