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

C25H33N6O9P — CID 123277095

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

propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123277095) has the molecular formula C25H33N6O9P and a molecular weight of 592.55 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123277095
• Molecular Formula: C25H33N6O9P
• Molecular Weight: 592.55 g/mol
• Exact Mass: 592.20
• IUPAC Name: propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2C1O[C@@]2(CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)CO[C@@H]1[C@@H]2O
• InChI: InChI=1S/C25H33N6O9P/c1-5-35-21-17-20(28-24(26)29-21)31(13-27-17)22-18-19(32)25(39-22,11-36-18)12-37-41(34,40-16-9-7-6-8-10-16)30-15(4)23(33)38-14(2)3/h6-10,13-15,18-19,22,32H,5,11-12H2,1-4H3,(H,30,34)(H2,26,28,29)/t15-,18+,19-,22?,25+,41+/m0/s1
• InChIKey: MRNDZTVWPMQHOB-KGUAPMGSSA-N
• XLogP: 1.97
• TPSA: 191.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.55
LogP ≤ 5	1.97
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,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123277095) is propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-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,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2C1O[C@@]2(CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)CO[C@@H]1[C@@H]2O.

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

The InChIKey is MRNDZTVWPMQHOB-KGUAPMGSSA-N. The full InChI is InChI=1S/C25H33N6O9P/c1-5-35-21-17-20(28-24(26)29-21)31(13-27-17)22-18-19(32)25(39-22,11-36-18)12-37-41(34,40-16-9-7-6-8-10-16)30-15(4)23(33)38-14(2)3/h6-10,13-15,18-19,22,32H,5,11-12H2,1-4H3,(H,30,34)(H2,26,28,29)/t15-,18+,19-,22?,25+,41+/m0/s1.

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

propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 592.55 g/mol, XLogP of 1.97, 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,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123277095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).