[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxyoxolan-2-yl]oxypentyl] hydrogen phosphate

C20H40O23P2 — CID 171389955

About [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxyoxolan-2-yl]oxypentyl] hydrogen phosphate

[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxyoxolan-2-yl]oxypentyl] hydrogen phosphate (PubChem CID 171389955) has the molecular formula C20H40O23P2 and a molecular weight of 710.46 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxyoxolan-2-yl]oxypentyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxyoxolan-2-yl]oxypentyl] hydrogen phosphate
• PubChem CID: 171389955
• Molecular Formula: C20H40O23P2
• Molecular Weight: 710.46 g/mol
• Exact Mass: 710.14
• IUPAC Name: [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxyoxolan-2-yl]oxypentyl] hydrogen phosphate
• SMILES: O=P(O)(OC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1O)O[C@H]1[C@@H](O)[C@H](O)O[C@@H]1CO
• InChI: InChI=1S/C20H40O23P2/c21-1-7(24)13(28)9(26)5-38-45(35,36)43-18-12(3-23)41-20(16(18)31)37-4-8(25)14(29)10(27)6-39-44(33,34)42-17-11(2-22)40-19(32)15(17)30/h7-32H,1-6H2,(H,33,34)(H,35,36)/t7-,8-,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20+/m0/s1
• InChIKey: HIDLWJXKOHQXBH-VBFGRUPISA-N
• XLogP: -7.69
• TPSA: 381.97 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.46
LogP ≤ 5	-7.69
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxyoxolan-2-yl]oxypentyl] hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxyoxolan-2-yl]oxypentyl] hydrogen phosphate (CID 171389955) is [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxyoxolan-2-yl]oxypentyl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxyoxolan-2-yl]oxypentyl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxyoxolan-2-yl]oxypentyl] hydrogen phosphate is O=P(O)(OC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1O)O[C@H]1[C@@H](O)[C@H](O)O[C@@H]1CO.

What is the InChIKey of [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxyoxolan-2-yl]oxypentyl] hydrogen phosphate?

The InChIKey is HIDLWJXKOHQXBH-VBFGRUPISA-N. The full InChI is InChI=1S/C20H40O23P2/c21-1-7(24)13(28)9(26)5-38-45(35,36)43-18-12(3-23)41-20(16(18)31)37-4-8(25)14(29)10(27)6-39-44(33,34)42-17-11(2-22)40-19(32)15(17)30/h7-32H,1-6H2,(H,33,34)(H,35,36)/t7-,8-,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20+/m0/s1.

What are the key properties of [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxyoxolan-2-yl]oxypentyl] hydrogen phosphate?

[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxyoxolan-2-yl]oxypentyl] hydrogen phosphate has a molecular weight of 710.46 g/mol, XLogP of -7.69, 20 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxyoxolan-2-yl]oxypentyl] hydrogen phosphate is sourced from PubChem (CID 171389955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).