[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(3R,4S,5R,6S)-4-hydroxy-6-(7-methoxynaphthalen-2-yl)oxy-5-phosphonooxyoxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate

C28H40O22P2 — CID 102255557

About [(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(3R,4S,5R,6S)-4-hydroxy-6-(7-methoxynaphthalen-2-yl)oxy-5-phosphonooxyoxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(3R,4S,5R,6S)-4-hydroxy-6-(7-methoxynaphthalen-2-yl)oxy-5-phosphonooxyoxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate (PubChem CID 102255557) has the molecular formula C28H40O22P2 and a molecular weight of 790.55 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(3R,4S,5R,6S)-4-hydroxy-6-(7-methoxynaphthalen-2-yl)oxy-5-phosphonooxyoxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(3R,4S,5R,6S)-4-hydroxy-6-(7-methoxynaphthalen-2-yl)oxy-5-phosphonooxyoxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 102255557
• Molecular Formula: C28H40O22P2
• Molecular Weight: 790.55 g/mol
• Exact Mass: 790.15
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(3R,4S,5R,6S)-4-hydroxy-6-(7-methoxynaphthalen-2-yl)oxy-5-phosphonooxyoxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
• SMILES: COc1ccc2ccc(O[C@@H]3OC[C@@H](O[C@@H]4O[C@H](COP(=O)(O)O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)C(O)[C@H]3OP(=O)(O)O)cc2c1
• InChI: InChI=1S/C28H40O22P2/c1-42-13-4-2-11-3-5-14(7-12(11)6-13)45-28-25(50-52(39,40)41)20(32)16(9-43-28)47-27-23(35)24(19(31)17(48-27)10-44-51(36,37)38)49-26-22(34)21(33)18(30)15(8-29)46-26/h2-7,15-35H,8-10H2,1H3,(H2,36,37,38)(H2,39,40,41)/t15-,16-,17-,18+,19+,20?,21+,22-,23-,24+,25-,26+,27-,28+/m1/s1
• InChIKey: FRGUHAOHWLXOOM-QWPSXGSCSA-N
• XLogP: -3.45
• TPSA: 339.74 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.55
LogP ≤ 5	-3.45
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(3R,4S,5R,6S)-4-hydroxy-6-(7-methoxynaphthalen-2-yl)oxy-5-phosphonooxyoxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(3R,4S,5R,6S)-4-hydroxy-6-(7-methoxynaphthalen-2-yl)oxy-5-phosphonooxyoxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate (CID 102255557) is [(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(3R,4S,5R,6S)-4-hydroxy-6-(7-methoxynaphthalen-2-yl)oxy-5-phosphonooxyoxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(3R,4S,5R,6S)-4-hydroxy-6-(7-methoxynaphthalen-2-yl)oxy-5-phosphonooxyoxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(3R,4S,5R,6S)-4-hydroxy-6-(7-methoxynaphthalen-2-yl)oxy-5-phosphonooxyoxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate is COc1ccc2ccc(O[C@@H]3OC[C@@H](O[C@@H]4O[C@H](COP(=O)(O)O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)C(O)[C@H]3OP(=O)(O)O)cc2c1.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(3R,4S,5R,6S)-4-hydroxy-6-(7-methoxynaphthalen-2-yl)oxy-5-phosphonooxyoxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate?

The InChIKey is FRGUHAOHWLXOOM-QWPSXGSCSA-N. The full InChI is InChI=1S/C28H40O22P2/c1-42-13-4-2-11-3-5-14(7-12(11)6-13)45-28-25(50-52(39,40)41)20(32)16(9-43-28)47-27-23(35)24(19(31)17(48-27)10-44-51(36,37)38)49-26-22(34)21(33)18(30)15(8-29)46-26/h2-7,15-35H,8-10H2,1H3,(H2,36,37,38)(H2,39,40,41)/t15-,16-,17-,18+,19+,20?,21+,22-,23-,24+,25-,26+,27-,28+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(3R,4S,5R,6S)-4-hydroxy-6-(7-methoxynaphthalen-2-yl)oxy-5-phosphonooxyoxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate?

[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(3R,4S,5R,6S)-4-hydroxy-6-(7-methoxynaphthalen-2-yl)oxy-5-phosphonooxyoxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 790.55 g/mol, XLogP of -3.45, 13 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-[(3R,4S,5R,6S)-4-hydroxy-6-(7-methoxynaphthalen-2-yl)oxy-5-phosphonooxyoxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 102255557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).