benzyl (2S)-2-[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate

C29H35N6O8P — CID 159506449

About benzyl (2S)-2-[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate

benzyl (2S)-2-[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate (PubChem CID 159506449) has the molecular formula C29H35N6O8P and a molecular weight of 626.61 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate
• PubChem CID: 159506449
• Molecular Formula: C29H35N6O8P
• Molecular Weight: 626.61 g/mol
• Exact Mass: 626.23
• IUPAC Name: benzyl (2S)-2-[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate
• SMILES: Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(N[C@H](C(=O)OCc4ccccc4)C(C)C)Oc4ccccc4)C(O)[C@H]3O)c2n1
• InChI: InChI=1S/C29H35N6O8P/c1-17(2)22(29(38)40-14-19-10-6-4-7-11-19)34-44(39,43-20-12-8-5-9-13-20)41-15-21-24(36)25(37)28(42-21)35-16-31-23-26(30)32-18(3)33-27(23)35/h4-13,16-17,21-22,24-25,28,36-37H,14-15H2,1-3H3,(H,34,39)(H2,30,32,33)/t21-,22+,24?,25-,28-,44?/m1/s1
• InChIKey: XJDBNWBAILDXAL-CNXDNTMSSA-N
• XLogP: 2.90
• TPSA: 193.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.61
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
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,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate (CID 159506449) is benzyl (2S)-2-[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate is Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(N[C@H](C(=O)OCc4ccccc4)C(C)C)Oc4ccccc4)C(O)[C@H]3O)c2n1.

What is the InChIKey of benzyl (2S)-2-[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?

The InChIKey is XJDBNWBAILDXAL-CNXDNTMSSA-N. The full InChI is InChI=1S/C29H35N6O8P/c1-17(2)22(29(38)40-14-19-10-6-4-7-11-19)34-44(39,43-20-12-8-5-9-13-20)41-15-21-24(36)25(37)28(42-21)35-16-31-23-26(30)32-18(3)33-27(23)35/h4-13,16-17,21-22,24-25,28,36-37H,14-15H2,1-3H3,(H,34,39)(H2,30,32,33)/t21-,22+,24?,25-,28-,44?/m1/s1.

What are the key properties of benzyl (2S)-2-[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?

benzyl (2S)-2-[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate has a molecular weight of 626.61 g/mol, XLogP of 2.90, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 159506449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).