benzyl (2S)-2-[[[(2R,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate

C31H35N6O8P — CID 136600102

About benzyl (2S)-2-[[[(2R,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate

benzyl (2S)-2-[[[(2R,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate (PubChem CID 136600102) has the molecular formula C31H35N6O8P and a molecular weight of 650.63 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate
• PubChem CID: 136600102
• Molecular Formula: C31H35N6O8P
• Molecular Weight: 650.63 g/mol
• Exact Mass: 650.23
• IUPAC Name: benzyl (2S)-2-[[[(2R,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate
• SMILES: C[C@H](NP(OC[C@H]1O[C@@H](N2CNc3c2nc(N)[nH]c3=O)C(C)(O)C1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H35N6O8P/c1-18(28(40)42-15-19-9-4-3-5-10-19)36-46(45-22-14-8-12-20-11-6-7-13-21(20)22)43-16-23-25(38)31(2,41)29(44-23)37-17-33-24-26(37)34-30(32)35-27(24)39/h3-14,18,23,25,29,33,36,38,41H,15-17H2,1-2H3,(H3,32,34,35,39)/t18-,23+,25?,29+,31?,46?/m0/s1
• InChIKey: QCCUOLZYFIEHAE-LXNHXBLTSA-N
• XLogP: 2.58
• TPSA: 193.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.63
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate (CID 136600102) is benzyl (2S)-2-[[[(2R,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2R,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2R,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate is C[C@H](NP(OC[C@H]1O[C@@H](N2CNc3c2nc(N)[nH]c3=O)C(C)(O)C1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[(2R,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate?

The InChIKey is QCCUOLZYFIEHAE-LXNHXBLTSA-N. The full InChI is InChI=1S/C31H35N6O8P/c1-18(28(40)42-15-19-9-4-3-5-10-19)36-46(45-22-14-8-12-20-11-6-7-13-21(20)22)43-16-23-25(38)31(2,41)29(44-23)37-17-33-24-26(37)34-30(32)35-27(24)39/h3-14,18,23,25,29,33,36,38,41H,15-17H2,1-2H3,(H3,32,34,35,39)/t18-,23+,25?,29+,31?,46?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(2R,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate?

benzyl (2S)-2-[[[(2R,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate has a molecular weight of 650.63 g/mol, XLogP of 2.58, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate is sourced from PubChem (CID 136600102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).