propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzenecarbothioyl)amino]phosphoryl]amino]-2-methylpropanoate

C23H31ClN7O4PS — CID 166551653

About propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzenecarbothioyl)amino]phosphoryl]amino]-2-methylpropanoate

propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzenecarbothioyl)amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 166551653) has the molecular formula C23H31ClN7O4PS and a molecular weight of 568.04 g/mol. Its IUPAC name is propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzenecarbothioyl)amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzenecarbothioyl)amino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 166551653
• Molecular Formula: C23H31ClN7O4PS
• Molecular Weight: 568.04 g/mol
• Exact Mass: 567.16
• IUPAC Name: propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzenecarbothioyl)amino]phosphoryl]amino]-2-methylpropanoate
• SMILES: CCCOC(=O)C(C)(C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(=S)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H31ClN7O4PS/c1-5-10-34-22(32)23(3,4)30-36(33,29-21(37)16-6-8-17(24)9-7-16)14-35-15(2)11-31-13-28-18-19(25)26-12-27-20(18)31/h6-9,12-13,15H,5,10-11,14H2,1-4H3,(H2,25,26,27)(H2,29,30,33,37)/t15-,36+/m1/s1
• InChIKey: BHARXCNEVSWAPS-NFZBDTMGSA-N
• XLogP: 3.90
• TPSA: 146.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.04
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzenecarbothioyl)amino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzenecarbothioyl)amino]phosphoryl]amino]-2-methylpropanoate (CID 166551653) is propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzenecarbothioyl)amino]phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzenecarbothioyl)amino]phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzenecarbothioyl)amino]phosphoryl]amino]-2-methylpropanoate is CCCOC(=O)C(C)(C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(=S)c1ccc(Cl)cc1.

What is the InChIKey of propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzenecarbothioyl)amino]phosphoryl]amino]-2-methylpropanoate?

The InChIKey is BHARXCNEVSWAPS-NFZBDTMGSA-N. The full InChI is InChI=1S/C23H31ClN7O4PS/c1-5-10-34-22(32)23(3,4)30-36(33,29-21(37)16-6-8-17(24)9-7-16)14-35-15(2)11-31-13-28-18-19(25)26-12-27-20(18)31/h6-9,12-13,15H,5,10-11,14H2,1-4H3,(H2,25,26,27)(H2,29,30,33,37)/t15-,36+/m1/s1.

What are the key properties of propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzenecarbothioyl)amino]phosphoryl]amino]-2-methylpropanoate?

propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzenecarbothioyl)amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 568.04 g/mol, XLogP of 3.90, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzenecarbothioyl)amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 166551653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).