propan-2-yl (2S)-2-[[[(1R,3R,4R,7R)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H35N6O9P — CID 90125480

About propan-2-yl (2S)-2-[[[(1R,3R,4R,7R)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(1R,3R,4R,7R)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90125480) has the molecular formula C26H35N6O9P and a molecular weight of 606.57 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(1R,3R,4R,7R)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(1R,3R,4R,7R)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90125480
• Molecular Formula: C26H35N6O9P
• Molecular Weight: 606.57 g/mol
• Exact Mass: 606.22
• IUPAC Name: propan-2-yl (2S)-2-[[[(1R,3R,4R,7R)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@]2(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)CO[C@]1(C)[C@@H]2O
• InChI: InChI=1S/C26H35N6O9P/c1-6-36-20-18-19(29-24(27)30-20)32(14-28-18)23-25(5)22(34)26(40-23,12-37-25)13-38-42(35,41-17-10-8-7-9-11-17)31-16(4)21(33)39-15(2)3/h7-11,14-16,22-23,34H,6,12-13H2,1-5H3,(H,31,35)(H2,27,29,30)/t16-,22-,23+,25+,26+,42-/m0/s1
• InChIKey: WRHZCIZNXPRSDA-PSMLCWFUSA-N
• XLogP: 2.36
• TPSA: 191.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.57
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
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 propan-2-yl (2S)-2-[[[(1R,3R,4R,7R)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(1R,3R,4R,7R)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90125480) is propan-2-yl (2S)-2-[[[(1R,3R,4R,7R)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(1R,3R,4R,7R)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(1R,3R,4R,7R)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@]2(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)CO[C@]1(C)[C@@H]2O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(1R,3R,4R,7R)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is WRHZCIZNXPRSDA-PSMLCWFUSA-N. The full InChI is InChI=1S/C26H35N6O9P/c1-6-36-20-18-19(29-24(27)30-20)32(14-28-18)23-25(5)22(34)26(40-23,12-37-25)13-38-42(35,41-17-10-8-7-9-11-17)31-16(4)21(33)39-15(2)3/h7-11,14-16,22-23,34H,6,12-13H2,1-5H3,(H,31,35)(H2,27,29,30)/t16-,22-,23+,25+,26+,42-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(1R,3R,4R,7R)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(1R,3R,4R,7R)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 606.57 g/mol, XLogP of 2.36, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(1R,3R,4R,7R)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90125480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).