methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-3-phenylpropanoate

C25H28ClN6O5P — CID 5482363

About methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-3-phenylpropanoate

methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-3-phenylpropanoate (PubChem CID 5482363) has the molecular formula C25H28ClN6O5P and a molecular weight of 558.96 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 5482363
• Molecular Formula: C25H28ClN6O5P
• Molecular Weight: 558.96 g/mol
• Exact Mass: 558.15
• IUPAC Name: methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C25H28ClN6O5P/c1-17(13-32-15-30-22-23(27)28-14-29-24(22)32)36-16-38(34,37-20-10-8-19(26)9-11-20)31-21(25(33)35-2)12-18-6-4-3-5-7-18/h3-11,14-15,17,21H,12-13,16H2,1-2H3,(H,31,34)(H2,27,28,29)/t17-,21+,38?/m1/s1
• InChIKey: IZEFCOVMCNDCGL-KFWWGUNHSA-N
• XLogP: 4.07
• TPSA: 143.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.96
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-3-phenylpropanoate (CID 5482363) is methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(Cl)cc1.

What is the InChIKey of methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-3-phenylpropanoate?

The InChIKey is IZEFCOVMCNDCGL-KFWWGUNHSA-N. The full InChI is InChI=1S/C25H28ClN6O5P/c1-17(13-32-15-30-22-23(27)28-14-29-24(22)32)36-16-38(34,37-20-10-8-19(26)9-11-20)31-21(25(33)35-2)12-18-6-4-3-5-7-18/h3-11,14-15,17,21H,12-13,16H2,1-2H3,(H,31,34)(H2,27,28,29)/t17-,21+,38?/m1/s1.

What are the key properties of methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 558.96 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 5482363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).