[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphinic acid

C19H26N8O10P2S2 — CID 89457486

About [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphinic acid

[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphinic acid (PubChem CID 89457486) has the molecular formula C19H26N8O10P2S2 and a molecular weight of 652.54 g/mol. Its IUPAC name is [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphinic acid.

Molecular Properties

• Compound Name: [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphinic acid
• PubChem CID: 89457486
• Molecular Formula: C19H26N8O10P2S2
• Molecular Weight: 652.54 g/mol
• Exact Mass: 652.07
• IUPAC Name: [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphinic acid
• SMILES: Nc1ccn([C@H]2C[C@@H](OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@H]3OP(=O)(O)S)[C@@H](CO)O2)c(=O)n1
• InChI: InChI=1S/C19H26N8O10P2S2/c20-13-1-2-26(19(29)25-13)14-3-9(11(5-28)34-14)37-39(32,41)33-6-12-10(36-38(30,31)40)4-15(35-12)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28H,3-6H2,(H,32,41)(H2,20,25,29)(H2,21,22,23)(H2,30,31,40)/t9-,10-,11-,12-,14-,15-,39?/m1/s1
• InChIKey: HWNNYBVYPNLTMR-DGMPTCJYSA-N
• XLogP: -0.15
• TPSA: 254.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.54
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphinic acid?

The IUPAC name of [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphinic acid (CID 89457486) is [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphinic acid.

What is the SMILES notation for [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphinic acid?

The canonical SMILES for [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphinic acid is Nc1ccn([C@H]2C[C@@H](OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@H]3OP(=O)(O)S)[C@@H](CO)O2)c(=O)n1.

What is the InChIKey of [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphinic acid?

The InChIKey is HWNNYBVYPNLTMR-DGMPTCJYSA-N. The full InChI is InChI=1S/C19H26N8O10P2S2/c20-13-1-2-26(19(29)25-13)14-3-9(11(5-28)34-14)37-39(32,41)33-6-12-10(36-38(30,31)40)4-15(35-12)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28H,3-6H2,(H,32,41)(H2,20,25,29)(H2,21,22,23)(H2,30,31,40)/t9-,10-,11-,12-,14-,15-,39?/m1/s1.

What are the key properties of [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphinic acid?

[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphinic acid has a molecular weight of 652.54 g/mol, XLogP of -0.15, 10 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphinic acid is sourced from PubChem (CID 89457486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).