benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate

C28H32ClN6O7P — CID 163900118

About benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate

benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate (PubChem CID 163900118) has the molecular formula C28H32ClN6O7P and a molecular weight of 631.03 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate
• PubChem CID: 163900118
• Molecular Formula: C28H32ClN6O7P
• Molecular Weight: 631.03 g/mol
• Exact Mass: 630.18
• IUPAC Name: benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate
• SMILES: CC(C)[C@H](NP(=O)(Oc1ccccc1)OC1C[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1CO)C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H32ClN6O7P/c1-17(2)23(27(37)39-15-18-9-5-3-6-10-18)34-43(38,41-19-11-7-4-8-12-19)42-20-13-22(40-21(20)14-36)35-16-31-24-25(30)32-28(29)33-26(24)35/h3-12,16-17,20-23,36H,13-15H2,1-2H3,(H,34,38)(H2,30,32,33)/t20?,21-,22-,23+,43?/m1/s1
• InChIKey: QJBSBPXEDIVUHF-POGLLIQQSA-N
• XLogP: 4.27
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.03
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate (CID 163900118) is benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate is CC(C)[C@H](NP(=O)(Oc1ccccc1)OC1C[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1CO)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate?

The InChIKey is QJBSBPXEDIVUHF-POGLLIQQSA-N. The full InChI is InChI=1S/C28H32ClN6O7P/c1-17(2)23(27(37)39-15-18-9-5-3-6-10-18)34-43(38,41-19-11-7-4-8-12-19)42-20-13-22(40-21(20)14-36)35-16-31-24-25(30)32-28(29)33-26(24)35/h3-12,16-17,20-23,36H,13-15H2,1-2H3,(H,34,38)(H2,30,32,33)/t20?,21-,22-,23+,43?/m1/s1.

What are the key properties of benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate?

benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate has a molecular weight of 631.03 g/mol, XLogP of 4.27, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 163900118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).