[(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-[2-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid

C23H34N10O19P4 — CID 170297931

About [(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-[2-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid

[(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-[2-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid (PubChem CID 170297931) has the molecular formula C23H34N10O19P4 and a molecular weight of 878.47 g/mol. Its IUPAC name is [(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-[2-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid.

Molecular Properties

• Compound Name: [(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-[2-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid
• PubChem CID: 170297931
• Molecular Formula: C23H34N10O19P4
• Molecular Weight: 878.47 g/mol
• Exact Mass: 878.10
• IUPAC Name: [(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-[2-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid
• SMILES: CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)C(COP(=O)(O)CCP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C23H34N10O19P4/c1-46-16-15(51-56(44,45)48-4-9-13(34)14(35)21(49-9)33-8-29-12-19(33)30-23(25)31-20(12)36)10(5-47-53(37,38)2-3-54(39,40)52-55(41,42)43)50-22(16)32-7-28-11-17(24)26-6-27-18(11)32/h6-10,13-16,21-22,34-35H,2-5H2,1H3,(H,37,38)(H,39,40)(H,44,45)(H2,24,26,27)(H2,41,42,43)(H3,25,30,31,36)/t9-,10?,13-,14-,15-,16-,21-,22-/m1/s1
• InChIKey: ICDIFSZWUFIPQY-GGZBGPTRSA-N
• XLogP: -2.35
• TPSA: 433.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.47
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-[2-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid?

The IUPAC name of [(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-[2-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid (CID 170297931) is [(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-[2-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid.

What is the SMILES notation for [(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-[2-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid?

The canonical SMILES for [(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-[2-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid is CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)C(COP(=O)(O)CCP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-[2-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid?

The InChIKey is ICDIFSZWUFIPQY-GGZBGPTRSA-N. The full InChI is InChI=1S/C23H34N10O19P4/c1-46-16-15(51-56(44,45)48-4-9-13(34)14(35)21(49-9)33-8-29-12-19(33)30-23(25)31-20(12)36)10(5-47-53(37,38)2-3-54(39,40)52-55(41,42)43)50-22(16)32-7-28-11-17(24)26-6-27-18(11)32/h6-10,13-16,21-22,34-35H,2-5H2,1H3,(H,37,38)(H,39,40)(H,44,45)(H2,24,26,27)(H2,41,42,43)(H3,25,30,31,36)/t9-,10?,13-,14-,15-,16-,21-,22-/m1/s1.

What are the key properties of [(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-[2-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid?

[(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-[2-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid has a molecular weight of 878.47 g/mol, XLogP of -2.35, 16 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-[2-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid is sourced from PubChem (CID 170297931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).