9-[(2R)-2-[[(2-methylphenoxy)-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine

C27H32N5O5PS2 — CID 90213545

About 9-[(2R)-2-[[(2-methylphenoxy)-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine

9-[(2R)-2-[[(2-methylphenoxy)-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine (PubChem CID 90213545) has the molecular formula C27H32N5O5PS2 and a molecular weight of 601.69 g/mol. Its IUPAC name is 9-[(2R)-2-[[(2-methylphenoxy)-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(2R)-2-[[(2-methylphenoxy)-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
• PubChem CID: 90213545
• Molecular Formula: C27H32N5O5PS2
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.16
• IUPAC Name: 9-[(2R)-2-[[(2-methylphenoxy)-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
• SMILES: Cc1ccccc1OP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)O[C@H]1CSSC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C27H32N5O5PS2/c1-19-8-6-7-11-22(19)36-38(33,18-35-20(2)12-32-17-31-25-26(28)29-16-30-27(25)32)37-24-15-40-39-14-23(24)34-13-21-9-4-3-5-10-21/h3-11,16-17,20,23-24H,12-15,18H2,1-2H3,(H2,28,29,30)/t20-,23+,24+,38?/m1/s1
• InChIKey: AJJOJDHTEXBCRF-PVGXUIQASA-N
• XLogP: 5.72
• TPSA: 123.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.69
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-2-[[(2-methylphenoxy)-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine?

The IUPAC name of 9-[(2R)-2-[[(2-methylphenoxy)-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine (CID 90213545) is 9-[(2R)-2-[[(2-methylphenoxy)-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine.

What is the SMILES notation for 9-[(2R)-2-[[(2-methylphenoxy)-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine?

The canonical SMILES for 9-[(2R)-2-[[(2-methylphenoxy)-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine is Cc1ccccc1OP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)O[C@H]1CSSC[C@@H]1OCc1ccccc1.

What is the InChIKey of 9-[(2R)-2-[[(2-methylphenoxy)-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine?

The InChIKey is AJJOJDHTEXBCRF-PVGXUIQASA-N. The full InChI is InChI=1S/C27H32N5O5PS2/c1-19-8-6-7-11-22(19)36-38(33,18-35-20(2)12-32-17-31-25-26(28)29-16-30-27(25)32)37-24-15-40-39-14-23(24)34-13-21-9-4-3-5-10-21/h3-11,16-17,20,23-24H,12-15,18H2,1-2H3,(H2,28,29,30)/t20-,23+,24+,38?/m1/s1.

What are the key properties of 9-[(2R)-2-[[(2-methylphenoxy)-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine?

9-[(2R)-2-[[(2-methylphenoxy)-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine has a molecular weight of 601.69 g/mol, XLogP of 5.72, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R)-2-[[(2-methylphenoxy)-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine is sourced from PubChem (CID 90213545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).