[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid

C13H23N5O15P4 — CID 167019035

About [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid (PubChem CID 167019035) has the molecular formula C13H23N5O15P4 and a molecular weight of 613.24 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid
• PubChem CID: 167019035
• Molecular Formula: C13H23N5O15P4
• Molecular Weight: 613.24 g/mol
• Exact Mass: 613.01
• IUPAC Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid
• SMILES: CO[C@@H]1[C@H](OP(C)(=O)O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C13H23N5O15P4/c1-27-10-9(31-34(3,19)20)7(4-29-36(23,24)33-37(25,26)32-35(21,22)28-2)30-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13H,4H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
• InChIKey: CNKNYIHNEWFDAR-QYVSTXNMSA-N
• XLogP: 0.52
• TPSA: 283.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.24
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid?

The IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid (CID 167019035) is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid?

The canonical SMILES for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid is CO[C@@H]1[C@H](OP(C)(=O)O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid?

The InChIKey is CNKNYIHNEWFDAR-QYVSTXNMSA-N. The full InChI is InChI=1S/C13H23N5O15P4/c1-27-10-9(31-34(3,19)20)7(4-29-36(23,24)33-37(25,26)32-35(21,22)28-2)30-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13H,4H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid?

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid has a molecular weight of 613.24 g/mol, XLogP of 0.52, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 167019035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).