benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-4-methylsulfanyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-4-methylsulfanylbutanoate

C36H48N7O10PS2 — CID 56926926

About benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-4-methylsulfanyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-4-methylsulfanylbutanoate

benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-4-methylsulfanyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-4-methylsulfanylbutanoate (PubChem CID 56926926) has the molecular formula C36H48N7O10PS2 and a molecular weight of 833.93 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-4-methylsulfanyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-4-methylsulfanyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 56926926
• Molecular Formula: C36H48N7O10PS2
• Molecular Weight: 833.93 g/mol
• Exact Mass: 833.26
• IUPAC Name: benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-4-methylsulfanyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-4-methylsulfanylbutanoate
• SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](CCSC)C(=O)OCc2ccccc2)N[C@@H](CCSC)C(=O)OCc2ccccc2)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C36H48N7O10PS2/c1-36(47)29(44)27(53-34(36)43-22-38-28-30(43)39-35(37)40-31(28)49-2)21-52-54(48,41-25(15-17-55-3)32(45)50-19-23-11-7-5-8-12-23)42-26(16-18-56-4)33(46)51-20-24-13-9-6-10-14-24/h5-14,22,25-27,29,34,44,47H,15-21H2,1-4H3,(H2,37,39,40)(H2,41,42,48)/t25-,26-,27+,29+,34+,36+/m0/s1
• InChIKey: RURAUXQAZMOVLD-ZWGUGPNKSA-N
• XLogP: 3.46
• TPSA: 231.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.93
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-4-methylsulfanyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-4-methylsulfanyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-4-methylsulfanylbutanoate (CID 56926926) is benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-4-methylsulfanyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-4-methylsulfanyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-4-methylsulfanyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-4-methylsulfanylbutanoate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](CCSC)C(=O)OCc2ccccc2)N[C@@H](CCSC)C(=O)OCc2ccccc2)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-4-methylsulfanyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-4-methylsulfanylbutanoate?

The InChIKey is RURAUXQAZMOVLD-ZWGUGPNKSA-N. The full InChI is InChI=1S/C36H48N7O10PS2/c1-36(47)29(44)27(53-34(36)43-22-38-28-30(43)39-35(37)40-31(28)49-2)21-52-54(48,41-25(15-17-55-3)32(45)50-19-23-11-7-5-8-12-23)42-26(16-18-56-4)33(46)51-20-24-13-9-6-10-14-24/h5-14,22,25-27,29,34,44,47H,15-21H2,1-4H3,(H2,37,39,40)(H2,41,42,48)/t25-,26-,27+,29+,34+,36+/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-4-methylsulfanyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-4-methylsulfanylbutanoate?

benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-4-methylsulfanyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-4-methylsulfanylbutanoate has a molecular weight of 833.93 g/mol, XLogP of 3.46, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-4-methylsulfanyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 56926926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).