[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C33H37N6O8PS — CID 46852792

About [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 46852792) has the molecular formula C33H37N6O8PS and a molecular weight of 708.73 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 46852792
• Molecular Formula: C33H37N6O8PS
• Molecular Weight: 708.73 g/mol
• Exact Mass: 708.21
• IUPAC Name: [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CSc1nc(N)nc2c1ncn2C1O[C@H](COP(=O)(N[C@@H](C)C(=O)O[C@@H](C)c2ccccc2)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C33H37N6O8PS/c1-19(30(41)45-20(2)21-11-6-5-7-12-21)38-48(43,47-24-16-10-14-22-13-8-9-15-23(22)24)44-17-25-27(40)33(3,42)31(46-25)39-18-35-26-28(39)36-32(34)37-29(26)49-4/h5-16,18-20,25,27,31,40,42H,17H2,1-4H3,(H,38,43)(H2,34,36,37)/t19-,20-,25+,27+,31?,33+,48?/m0/s1
• InChIKey: IDSRYAVHKYTJGM-SRPZSIIWSA-N
• XLogP: 4.78
• TPSA: 193.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.73
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 46852792) is [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CSc1nc(N)nc2c1ncn2C1O[C@H](COP(=O)(N[C@@H](C)C(=O)O[C@@H](C)c2ccccc2)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is IDSRYAVHKYTJGM-SRPZSIIWSA-N. The full InChI is InChI=1S/C33H37N6O8PS/c1-19(30(41)45-20(2)21-11-6-5-7-12-21)38-48(43,47-24-16-10-14-22-13-8-9-15-23(22)24)44-17-25-27(40)33(3,42)31(46-25)39-18-35-26-28(39)36-32(34)37-29(26)49-4/h5-16,18-20,25,27,31,40,42H,17H2,1-4H3,(H,38,43)(H2,34,36,37)/t19-,20-,25+,27+,31?,33+,48?/m0/s1.

What are the key properties of [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 708.73 g/mol, XLogP of 4.78, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 46852792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).