[3-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] (2S)-2-amino-3-methylbutanoate

C32H47ClN7O9PS — CID 118966202

About [3-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] (2S)-2-amino-3-methylbutanoate

[3-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 118966202) has the molecular formula C32H47ClN7O9PS and a molecular weight of 772.26 g/mol. Its IUPAC name is [3-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [3-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 118966202
• Molecular Formula: C32H47ClN7O9PS
• Molecular Weight: 772.26 g/mol
• Exact Mass: 771.26
• IUPAC Name: [3-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] (2S)-2-amino-3-methylbutanoate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NCc2ccccc2)OCCSC(=O)C(C)(C)COC(=O)[C@@H](N)C(C)C)[C@@H](O)[C@@]1(C)Cl
• InChI: InChI=1S/C32H47ClN7O9PS/c1-7-45-26-23-25(38-30(35)39-26)40(18-36-23)28-32(6,33)24(41)21(49-28)16-48-50(44,37-15-20-11-9-8-10-12-20)47-13-14-51-29(43)31(4,5)17-46-27(42)22(34)19(2)3/h8-12,18-19,21-22,24,28,41H,7,13-17,34H2,1-6H3,(H,37,44)(H2,35,38,39)/t21-,22+,24-,28-,32-,50?/m1/s1
• InChIKey: RVKJEUWOZRRUBP-UCOQYWIDSA-N
• XLogP: 3.81
• TPSA: 225.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.26
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [3-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] (2S)-2-amino-3-methylbutanoate (CID 118966202) is [3-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [3-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [3-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] (2S)-2-amino-3-methylbutanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NCc2ccccc2)OCCSC(=O)C(C)(C)COC(=O)[C@@H](N)C(C)C)[C@@H](O)[C@@]1(C)Cl.

What is the InChIKey of [3-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] (2S)-2-amino-3-methylbutanoate?

The InChIKey is RVKJEUWOZRRUBP-UCOQYWIDSA-N. The full InChI is InChI=1S/C32H47ClN7O9PS/c1-7-45-26-23-25(38-30(35)39-26)40(18-36-23)28-32(6,33)24(41)21(49-28)16-48-50(44,37-15-20-11-9-8-10-12-20)47-13-14-51-29(43)31(4,5)17-46-27(42)22(34)19(2)3/h8-12,18-19,21-22,24,28,41H,7,13-17,34H2,1-6H3,(H,37,44)(H2,35,38,39)/t21-,22+,24-,28-,32-,50?/m1/s1.

What are the key properties of [3-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] (2S)-2-amino-3-methylbutanoate?

[3-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 772.26 g/mol, XLogP of 3.81, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 118966202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).