[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C19H25N5O9P2 — CID 122207763

About [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 122207763) has the molecular formula C19H25N5O9P2 and a molecular weight of 529.38 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 122207763
• Molecular Formula: C19H25N5O9P2
• Molecular Weight: 529.38 g/mol
• Exact Mass: 529.11
• IUPAC Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C19H25N5O9P2/c25-15-13(8-32-35(30,31)11-34(27,28)29)33-19(16(15)26)24-10-23-14-17(21-9-22-18(14)24)20-7-6-12-4-2-1-3-5-12/h1-5,9-10,13,15-16,19,25-26H,6-8,11H2,(H,30,31)(H,20,21,22)(H2,27,28,29)/t13-,15-,16-,19-/m1/s1
• InChIKey: DHWHGNKVQJXBOW-NVQRDWNXSA-N
• XLogP: 0.44
• TPSA: 209.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	529.38
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 122207763) is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is DHWHGNKVQJXBOW-NVQRDWNXSA-N. The full InChI is InChI=1S/C19H25N5O9P2/c25-15-13(8-32-35(30,31)11-34(27,28)29)33-19(16(15)26)24-10-23-14-17(21-9-22-18(14)24)20-7-6-12-4-2-1-3-5-12/h1-5,9-10,13,15-16,19,25-26H,6-8,11H2,(H,30,31)(H,20,21,22)(H2,27,28,29)/t13-,15-,16-,19-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 529.38 g/mol, XLogP of 0.44, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 122207763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).