benzyl (2S)-2-[[[(2S,4S)-5-(6-amino-2-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C27H31N6O8P — CID 130403869

About benzyl (2S)-2-[[[(2S,4S)-5-(6-amino-2-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[(2S,4S)-5-(6-amino-2-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 130403869) has the molecular formula C27H31N6O8P and a molecular weight of 598.55 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2S,4S)-5-(6-amino-2-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2S,4S)-5-(6-amino-2-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 130403869
• Molecular Formula: C27H31N6O8P
• Molecular Weight: 598.55 g/mol
• Exact Mass: 598.19
• IUPAC Name: benzyl (2S)-2-[[[(2S,4S)-5-(6-amino-2-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COc1nc(N)c2ncn(C3O[C@H](COP(=O)(N[C@@H](C)C(=O)OCc4ccccc4)Oc4ccccc4)C[C@@H]3O)c2n1
• InChI: InChI=1S/C27H31N6O8P/c1-17(26(35)38-14-18-9-5-3-6-10-18)32-42(36,41-19-11-7-4-8-12-19)39-15-20-13-21(34)25(40-20)33-16-29-22-23(28)30-27(37-2)31-24(22)33/h3-12,16-17,20-21,25,34H,13-15H2,1-2H3,(H,32,36)(H2,28,30,31)/t17-,20-,21-,25?,42?/m0/s1
• InChIKey: RJTZBZVUBWUXEQ-LPDCACKWSA-N
• XLogP: 2.99
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.55
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
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-[[[(2S,4S)-5-(6-amino-2-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(2S,4S)-5-(6-amino-2-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 130403869) is benzyl (2S)-2-[[[(2S,4S)-5-(6-amino-2-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2S,4S)-5-(6-amino-2-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2S,4S)-5-(6-amino-2-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COc1nc(N)c2ncn(C3O[C@H](COP(=O)(N[C@@H](C)C(=O)OCc4ccccc4)Oc4ccccc4)C[C@@H]3O)c2n1.

What is the InChIKey of benzyl (2S)-2-[[[(2S,4S)-5-(6-amino-2-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is RJTZBZVUBWUXEQ-LPDCACKWSA-N. The full InChI is InChI=1S/C27H31N6O8P/c1-17(26(35)38-14-18-9-5-3-6-10-18)32-42(36,41-19-11-7-4-8-12-19)39-15-20-13-21(34)25(40-20)33-16-29-22-23(28)30-27(37-2)31-24(22)33/h3-12,16-17,20-21,25,34H,13-15H2,1-2H3,(H,32,36)(H2,28,30,31)/t17-,20-,21-,25?,42?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(2S,4S)-5-(6-amino-2-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

benzyl (2S)-2-[[[(2S,4S)-5-(6-amino-2-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 598.55 g/mol, XLogP of 2.99, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2S,4S)-5-(6-amino-2-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 130403869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).