benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C28H29N6O7P — CID 166551552

About benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166551552) has the molecular formula C28H29N6O7P and a molecular weight of 592.55 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166551552
• Molecular Formula: C28H29N6O7P
• Molecular Weight: 592.55 g/mol
• Exact Mass: 592.18
• IUPAC Name: benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#C[C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OCc2ccccc2)Oc2ccccc2)O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O
• InChI: InChI=1S/C28H29N6O7P/c1-3-28(22(35)14-23(40-28)34-18-32-24-25(29)30-17-31-26(24)34)16-39-42(37,41-21-12-8-5-9-13-21)33-19(2)27(36)38-15-20-10-6-4-7-11-20/h1,4-13,17-19,22-23,35H,14-16H2,2H3,(H,33,37)(H2,29,30,31)/t19-,22-,23+,28+,42-/m0/s1
• InChIKey: QOEOHTWFKFBGKN-JFERSTRGSA-N
• XLogP: 2.99
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.55
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166551552) is benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#C[C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OCc2ccccc2)Oc2ccccc2)O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O.

What is the InChIKey of benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is QOEOHTWFKFBGKN-JFERSTRGSA-N. The full InChI is InChI=1S/C28H29N6O7P/c1-3-28(22(35)14-23(40-28)34-18-32-24-25(29)30-17-31-26(24)34)16-39-42(37,41-21-12-8-5-9-13-21)33-19(2)27(36)38-15-20-10-6-4-7-11-20/h1,4-13,17-19,22-23,35H,14-16H2,2H3,(H,33,37)(H2,29,30,31)/t19-,22-,23+,28+,42-/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 592.55 g/mol, XLogP of 2.99, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166551552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).