[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,3R,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(6-sulfanylhexoxy)phosphoryl]oxycyclohexyl]oxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]azanium

C24H47NO18PS+ — CID 102398026

About [(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,3R,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(6-sulfanylhexoxy)phosphoryl]oxycyclohexyl]oxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]azanium

[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,3R,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(6-sulfanylhexoxy)phosphoryl]oxycyclohexyl]oxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]azanium (PubChem CID 102398026) has the molecular formula C24H47NO18PS+ and a molecular weight of 700.67 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,3R,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(6-sulfanylhexoxy)phosphoryl]oxycyclohexyl]oxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]azanium.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,3R,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(6-sulfanylhexoxy)phosphoryl]oxycyclohexyl]oxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]azanium
• PubChem CID: 102398026
• Molecular Formula: C24H47NO18PS+
• Molecular Weight: 700.67 g/mol
• Exact Mass: 700.22
• IUPAC Name: [(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,3R,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(6-sulfanylhexoxy)phosphoryl]oxycyclohexyl]oxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]azanium
• SMILES: [NH3+][C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP(=O)(O)OCCCCCCS)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C24H46NO18PS/c25-11-13(29)20(41-24-19(35)14(30)12(28)9(7-26)39-24)10(8-27)40-23(11)42-21-17(33)15(31)16(32)18(34)22(21)43-44(36,37)38-5-3-1-2-4-6-45/h9-24,26-35,45H,1-8,25H2,(H,36,37)/p+1/t9-,10-,11-,12-,13-,14+,15-,16-,17+,18-,19+,20-,21-,22-,23-,24-/m1/s1
• InChIKey: VBGOAXKDRMTXBZ-WQUMXLTESA-O
• XLogP: -6.31
• TPSA: 322.62 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.67
LogP ≤ 5	-6.31
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,3R,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(6-sulfanylhexoxy)phosphoryl]oxycyclohexyl]oxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]azanium?

The IUPAC name of [(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,3R,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(6-sulfanylhexoxy)phosphoryl]oxycyclohexyl]oxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]azanium (CID 102398026) is [(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,3R,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(6-sulfanylhexoxy)phosphoryl]oxycyclohexyl]oxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]azanium.

What is the SMILES notation for [(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,3R,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(6-sulfanylhexoxy)phosphoryl]oxycyclohexyl]oxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]azanium?

The canonical SMILES for [(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,3R,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(6-sulfanylhexoxy)phosphoryl]oxycyclohexyl]oxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]azanium is [NH3+][C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP(=O)(O)OCCCCCCS)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O.

What is the InChIKey of [(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,3R,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(6-sulfanylhexoxy)phosphoryl]oxycyclohexyl]oxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]azanium?

The InChIKey is VBGOAXKDRMTXBZ-WQUMXLTESA-O. The full InChI is InChI=1S/C24H46NO18PS/c25-11-13(29)20(41-24-19(35)14(30)12(28)9(7-26)39-24)10(8-27)40-23(11)42-21-17(33)15(31)16(32)18(34)22(21)43-44(36,37)38-5-3-1-2-4-6-45/h9-24,26-35,45H,1-8,25H2,(H,36,37)/p+1/t9-,10-,11-,12-,13-,14+,15-,16-,17+,18-,19+,20-,21-,22-,23-,24-/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,3R,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(6-sulfanylhexoxy)phosphoryl]oxycyclohexyl]oxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]azanium?

[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,3R,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(6-sulfanylhexoxy)phosphoryl]oxycyclohexyl]oxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]azanium has a molecular weight of 700.67 g/mol, XLogP of -6.31, 15 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,3R,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(6-sulfanylhexoxy)phosphoryl]oxycyclohexyl]oxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]azanium is sourced from PubChem (CID 102398026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).