[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-methylphosphinic acid

C24H34N10O14P2 — CID 169016903

About [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-methylphosphinic acid

[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-methylphosphinic acid (PubChem CID 169016903) has the molecular formula C24H34N10O14P2 and a molecular weight of 748.54 g/mol. Its IUPAC name is [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-methylphosphinic acid
• PubChem CID: 169016903
• Molecular Formula: C24H34N10O14P2
• Molecular Weight: 748.54 g/mol
• Exact Mass: 748.17
• IUPAC Name: [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-methylphosphinic acid
• SMILES: COCCO[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)C2O)[C@@H](COP(C)(=O)O)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C24H34N10O14P2/c1-42-3-4-43-17-16(11(6-44-49(2,38)39)47-23(17)33-8-29-12-18(25)27-7-28-19(12)33)48-50(40,41)45-5-10-14(35)15(36)22(46-10)34-9-30-13-20(34)31-24(26)32-21(13)37/h7-11,14-17,22-23,35-36H,3-6H2,1-2H3,(H,38,39)(H,40,41)(H2,25,27,28)(H3,26,31,32,37)/t10-,11-,14?,15+,16?,17+,22-,23-/m1/s1
• InChIKey: OZQOLWAOWPTWGA-UDUPATSFSA-N
• XLogP: -1.99
• TPSA: 338.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.54
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-methylphosphinic acid?

The IUPAC name of [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-methylphosphinic acid (CID 169016903) is [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-methylphosphinic acid.

What is the SMILES notation for [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-methylphosphinic acid?

The canonical SMILES for [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-methylphosphinic acid is COCCO[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)C2O)[C@@H](COP(C)(=O)O)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-methylphosphinic acid?

The InChIKey is OZQOLWAOWPTWGA-UDUPATSFSA-N. The full InChI is InChI=1S/C24H34N10O14P2/c1-42-3-4-43-17-16(11(6-44-49(2,38)39)47-23(17)33-8-29-12-18(25)27-7-28-19(12)33)48-50(40,41)45-5-10-14(35)15(36)22(46-10)34-9-30-13-20(34)31-24(26)32-21(13)37/h7-11,14-17,22-23,35-36H,3-6H2,1-2H3,(H,38,39)(H,40,41)(H2,25,27,28)(H3,26,31,32,37)/t10-,11-,14?,15+,16?,17+,22-,23-/m1/s1.

What are the key properties of [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-methylphosphinic acid?

[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-methylphosphinic acid has a molecular weight of 748.54 g/mol, XLogP of -1.99, 14 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-methylphosphinic acid is sourced from PubChem (CID 169016903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).