[(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C28H46N7O16P — CID 171512761

About [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 171512761) has the molecular formula C28H46N7O16P and a molecular weight of 767.68 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 171512761
• Molecular Formula: C28H46N7O16P
• Molecular Weight: 767.68 g/mol
• Exact Mass: 767.27
• IUPAC Name: [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: CC(=O)N[C@@H]1C(O)[C@@H](O)[C@@H](CO)O[C@H]1OCCCCC(=O)NCCOCCOCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C28H46N7O16P/c1-15(37)34-19-23(41)21(39)16(10-36)51-28(19)47-6-3-2-4-18(38)30-5-7-45-8-9-46-14-48-24-22(40)17(11-49-52(42,43)44)50-27(24)35-13-33-20-25(29)31-12-32-26(20)35/h12-13,16-17,19,21-24,27-28,36,39-41H,2-11,14H2,1H3,(H,30,38)(H,34,37)(H2,29,31,32)(H2,42,43,44)/t16-,17-,19-,21+,22-,23?,24-,27-,28-/m1/s1
• InChIKey: CYQBBUBHMPOZKX-OQTHMLBKSA-N
• XLogP: -3.60
• TPSA: 330.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.68
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 171512761) is [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is CC(=O)N[C@@H]1C(O)[C@@H](O)[C@@H](CO)O[C@H]1OCCCCC(=O)NCCOCCOCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is CYQBBUBHMPOZKX-OQTHMLBKSA-N. The full InChI is InChI=1S/C28H46N7O16P/c1-15(37)34-19-23(41)21(39)16(10-36)51-28(19)47-6-3-2-4-18(38)30-5-7-45-8-9-46-14-48-24-22(40)17(11-49-52(42,43)44)50-27(24)35-13-33-20-25(29)31-12-32-26(20)35/h12-13,16-17,19,21-24,27-28,36,39-41H,2-11,14H2,1H3,(H,30,38)(H,34,37)(H2,29,31,32)(H2,42,43,44)/t16-,17-,19-,21+,22-,23?,24-,27-,28-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 767.68 g/mol, XLogP of -3.60, 21 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 171512761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).