3-[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propylphosphonic acid

C24H35ClN5O6P — CID 156682137

About 3-[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propylphosphonic acid

3-[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propylphosphonic acid (PubChem CID 156682137) has the molecular formula C24H35ClN5O6P and a molecular weight of 556.00 g/mol. Its IUPAC name is 3-[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propylphosphonic acid.

Molecular Properties

• Compound Name: 3-[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propylphosphonic acid
• PubChem CID: 156682137
• Molecular Formula: C24H35ClN5O6P
• Molecular Weight: 556.00 g/mol
• Exact Mass: 555.20
• IUPAC Name: 3-[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propylphosphonic acid
• SMILES: C[C@]12CC3CC(Nc4nc(Cl)nc5c4ncn5[C@@H]4O[C@H](CCCP(=O)(O)O)[C@H](O)C4O)(C1)C[C@@](C)(C3)C2
• InChI: InChI=1S/C24H35ClN5O6P/c1-22-6-13-7-23(2,9-22)11-24(8-13,10-22)29-18-15-19(28-21(25)27-18)30(12-26-15)20-17(32)16(31)14(36-20)4-3-5-37(33,34)35/h12-14,16-17,20,31-32H,3-11H2,1-2H3,(H,27,28,29)(H2,33,34,35)/t13?,14-,16+,17?,20-,22-,23+,24?/m1/s1
• InChIKey: KKVWUUTXINHSKP-XPSKEIDASA-N
• XLogP: 3.22
• TPSA: 162.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.00
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propylphosphonic acid?

The IUPAC name of 3-[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propylphosphonic acid (CID 156682137) is 3-[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propylphosphonic acid.

What is the SMILES notation for 3-[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propylphosphonic acid?

The canonical SMILES for 3-[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propylphosphonic acid is C[C@]12CC3CC(Nc4nc(Cl)nc5c4ncn5[C@@H]4O[C@H](CCCP(=O)(O)O)[C@H](O)C4O)(C1)C[C@@](C)(C3)C2.

What is the InChIKey of 3-[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propylphosphonic acid?

The InChIKey is KKVWUUTXINHSKP-XPSKEIDASA-N. The full InChI is InChI=1S/C24H35ClN5O6P/c1-22-6-13-7-23(2,9-22)11-24(8-13,10-22)29-18-15-19(28-21(25)27-18)30(12-26-15)20-17(32)16(31)14(36-20)4-3-5-37(33,34)35/h12-14,16-17,20,31-32H,3-11H2,1-2H3,(H,27,28,29)(H2,33,34,35)/t13?,14-,16+,17?,20-,22-,23+,24?/m1/s1.

What are the key properties of 3-[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propylphosphonic acid?

3-[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propylphosphonic acid has a molecular weight of 556.00 g/mol, XLogP of 3.22, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3R,5R)-5-[2-chloro-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propylphosphonic acid is sourced from PubChem (CID 156682137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).