[(2R,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-methylphosphinic acid

C22H30N10O13P2 — CID 170196921

About [(2R,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-methylphosphinic acid

[(2R,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-methylphosphinic acid (PubChem CID 170196921) has the molecular formula C22H30N10O13P2 and a molecular weight of 704.49 g/mol. Its IUPAC name is [(2R,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-methylphosphinic acid.

Molecular Properties

• Compound Name: [(2R,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-methylphosphinic acid
• PubChem CID: 170196921
• Molecular Formula: C22H30N10O13P2
• Molecular Weight: 704.49 g/mol
• Exact Mass: 704.15
• IUPAC Name: [(2R,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-methylphosphinic 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@@H](COP(C)(=O)O)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C22H30N10O13P2/c1-40-15-14(9(4-41-46(2,36)37)44-21(15)31-6-27-10-16(23)25-5-26-17(10)31)45-47(38,39)42-3-8-12(33)13(34)20(43-8)32-7-28-11-18(32)29-22(24)30-19(11)35/h5-9,12-15,20-21,33-34H,3-4H2,1-2H3,(H,36,37)(H,38,39)(H2,23,25,26)(H3,24,29,30,35)/t8-,9-,12-,13-,14-,15-,20-,21-/m1/s1
• InChIKey: MZKKSDHZBSXMAI-NAGRZYTCSA-N
• XLogP: -2.01
• TPSA: 329.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.49
LogP ≤ 5	-2.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,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-methylphosphinic acid?

The IUPAC name of [(2R,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-methylphosphinic acid (CID 170196921) is [(2R,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-methylphosphinic acid.

What is the SMILES notation for [(2R,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-methylphosphinic acid?

The canonical SMILES for [(2R,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-methylphosphinic 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@@H](COP(C)(=O)O)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [(2R,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-methylphosphinic acid?

The InChIKey is MZKKSDHZBSXMAI-NAGRZYTCSA-N. The full InChI is InChI=1S/C22H30N10O13P2/c1-40-15-14(9(4-41-46(2,36)37)44-21(15)31-6-27-10-16(23)25-5-26-17(10)31)45-47(38,39)42-3-8-12(33)13(34)20(43-8)32-7-28-11-18(32)29-22(24)30-19(11)35/h5-9,12-15,20-21,33-34H,3-4H2,1-2H3,(H,36,37)(H,38,39)(H2,23,25,26)(H3,24,29,30,35)/t8-,9-,12-,13-,14-,15-,20-,21-/m1/s1.

What are the key properties of [(2R,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-methylphosphinic acid?

[(2R,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-methylphosphinic acid has a molecular weight of 704.49 g/mol, XLogP of -2.01, 11 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,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-methylphosphinic acid is sourced from PubChem (CID 170196921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).