[(2S,3S,4R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S,3R)-2,3-dihydroxybutoxy]-hydroxyphosphoryl]oxy-2,3-dihydroxypentyl] [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate

C22H45NO22P2 — CID 164890103

About [(2S,3S,4R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S,3R)-2,3-dihydroxybutoxy]-hydroxyphosphoryl]oxy-2,3-dihydroxypentyl] [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate

[(2S,3S,4R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S,3R)-2,3-dihydroxybutoxy]-hydroxyphosphoryl]oxy-2,3-dihydroxypentyl] [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate (PubChem CID 164890103) has the molecular formula C22H45NO22P2 and a molecular weight of 737.53 g/mol. Its IUPAC name is [(2S,3S,4R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S,3R)-2,3-dihydroxybutoxy]-hydroxyphosphoryl]oxy-2,3-dihydroxypentyl] [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3S,4R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S,3R)-2,3-dihydroxybutoxy]-hydroxyphosphoryl]oxy-2,3-dihydroxypentyl] [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate
• PubChem CID: 164890103
• Molecular Formula: C22H45NO22P2
• Molecular Weight: 737.53 g/mol
• Exact Mass: 737.19
• IUPAC Name: [(2S,3S,4R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S,3R)-2,3-dihydroxybutoxy]-hydroxyphosphoryl]oxy-2,3-dihydroxypentyl] [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate
• SMILES: CC(=O)N[C@H]1[C@H](O[C@H](COP(=O)(O)OC[C@H](O)[C@@H](C)O)[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C22H45NO22P2/c1-9(26)12(29)5-40-47(38,39)43-8-16(45-22-17(23-10(2)27)21(35)20(34)15(4-25)44-22)19(33)14(31)7-42-46(36,37)41-6-13(30)18(32)11(28)3-24/h9,11-22,24-26,28-35H,3-8H2,1-2H3,(H,23,27)(H,36,37)(H,38,39)/t9-,11+,12+,13-,14+,15-,16-,17-,18+,19+,20-,21-,22+/m1/s1
• InChIKey: URWPGZLHYLNEBJ-QLUIURDTSA-N
• XLogP: -6.88
• TPSA: 381.61 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.53
LogP ≤ 5	-6.88
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S,3R)-2,3-dihydroxybutoxy]-hydroxyphosphoryl]oxy-2,3-dihydroxypentyl] [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate?

The IUPAC name of [(2S,3S,4R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S,3R)-2,3-dihydroxybutoxy]-hydroxyphosphoryl]oxy-2,3-dihydroxypentyl] [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate (CID 164890103) is [(2S,3S,4R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S,3R)-2,3-dihydroxybutoxy]-hydroxyphosphoryl]oxy-2,3-dihydroxypentyl] [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate.

What is the SMILES notation for [(2S,3S,4R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S,3R)-2,3-dihydroxybutoxy]-hydroxyphosphoryl]oxy-2,3-dihydroxypentyl] [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate?

The canonical SMILES for [(2S,3S,4R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S,3R)-2,3-dihydroxybutoxy]-hydroxyphosphoryl]oxy-2,3-dihydroxypentyl] [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate is CC(=O)N[C@H]1[C@H](O[C@H](COP(=O)(O)OC[C@H](O)[C@@H](C)O)[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2S,3S,4R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S,3R)-2,3-dihydroxybutoxy]-hydroxyphosphoryl]oxy-2,3-dihydroxypentyl] [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate?

The InChIKey is URWPGZLHYLNEBJ-QLUIURDTSA-N. The full InChI is InChI=1S/C22H45NO22P2/c1-9(26)12(29)5-40-47(38,39)43-8-16(45-22-17(23-10(2)27)21(35)20(34)15(4-25)44-22)19(33)14(31)7-42-46(36,37)41-6-13(30)18(32)11(28)3-24/h9,11-22,24-26,28-35H,3-8H2,1-2H3,(H,23,27)(H,36,37)(H,38,39)/t9-,11+,12+,13-,14+,15-,16-,17-,18+,19+,20-,21-,22+/m1/s1.

What are the key properties of [(2S,3S,4R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S,3R)-2,3-dihydroxybutoxy]-hydroxyphosphoryl]oxy-2,3-dihydroxypentyl] [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate?

[(2S,3S,4R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S,3R)-2,3-dihydroxybutoxy]-hydroxyphosphoryl]oxy-2,3-dihydroxypentyl] [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate has a molecular weight of 737.53 g/mol, XLogP of -6.88, 22 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S,3R)-2,3-dihydroxybutoxy]-hydroxyphosphoryl]oxy-2,3-dihydroxypentyl] [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate is sourced from PubChem (CID 164890103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).