(2R,4R,5S,6R)-5-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid

C54H88NO50P — CID 171125038

About (2R,4R,5S,6R)-5-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid

(2R,4R,5S,6R)-5-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid (PubChem CID 171125038) has the molecular formula C54H88NO50P and a molecular weight of 1582.23 g/mol. Its IUPAC name is (2R,4R,5S,6R)-5-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5S,6R)-5-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid
• PubChem CID: 171125038
• Molecular Formula: C54H88NO50P
• Molecular Weight: 1582.23 g/mol
• Exact Mass: 1581.41
• IUPAC Name: (2R,4R,5S,6R)-5-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)C4O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4[C@@H]([C@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]4OP(=O)(O)O)O[C@@H]3[C@H](O)CO)O[C@@H]2CO)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/C54H88NO50P/c1-9(62)55-17-19(67)35(96-47-28(76)20(68)18(66)14(6-59)90-47)15(7-60)91-46(17)95-36-16(8-61)92-48(31(79)27(36)75)101-41-33(11(64)4-57)94-52(97-37-13(105-106(87,88)89)2-54(86,53(84)85)104-34(37)12(65)5-58)43(103-50-30(78)22(70)24(72)39(99-50)45(82)83)42(41)102-51-40(26(74)25(73)32(93-51)10(63)3-56)100-49-29(77)21(69)23(71)38(98-49)44(80)81/h10-43,46-52,56-61,63-79,86H,2-8H2,1H3,(H,55,62)(H,80,81)(H,82,83)(H,84,85)(H2,87,88,89)/t10-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23-,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,40?,41+,42-,43-,46-,47+,48-,49+,50-,51+,52+,54+/m0/s1
• InChIKey: LTVYIXUVALCCCD-OYMLPGFYSA-N
• XLogP: -19.44
• TPSA: 831.73 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 45
• Rotatable Bonds: 29
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.23
LogP ≤ 5	-19.44
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6R)-5-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4R,5S,6R)-5-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid (CID 171125038) is (2R,4R,5S,6R)-5-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4R,5S,6R)-5-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4R,5S,6R)-5-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)C4O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4[C@@H]([C@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]4OP(=O)(O)O)O[C@@H]3[C@H](O)CO)O[C@@H]2CO)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,4R,5S,6R)-5-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid?

The InChIKey is LTVYIXUVALCCCD-OYMLPGFYSA-N. The full InChI is InChI=1S/C54H88NO50P/c1-9(62)55-17-19(67)35(96-47-28(76)20(68)18(66)14(6-59)90-47)15(7-60)91-46(17)95-36-16(8-61)92-48(31(79)27(36)75)101-41-33(11(64)4-57)94-52(97-37-13(105-106(87,88)89)2-54(86,53(84)85)104-34(37)12(65)5-58)43(103-50-30(78)22(70)24(72)39(99-50)45(82)83)42(41)102-51-40(26(74)25(73)32(93-51)10(63)3-56)100-49-29(77)21(69)23(71)38(98-49)44(80)81/h10-43,46-52,56-61,63-79,86H,2-8H2,1H3,(H,55,62)(H,80,81)(H,82,83)(H,84,85)(H2,87,88,89)/t10-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23-,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,40?,41+,42-,43-,46-,47+,48-,49+,50-,51+,52+,54+/m0/s1.

What are the key properties of (2R,4R,5S,6R)-5-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid?

(2R,4R,5S,6R)-5-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid has a molecular weight of 1582.23 g/mol, XLogP of -19.44, 29 rotatable bonds, 30 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5S,6R)-5-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-phosphonooxyoxane-2-carboxylic acid is sourced from PubChem (CID 171125038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).