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

C26H35N6O8PS — CID 144836307

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

propan-2-yl (2R)-2-[[[(1R,3S,4R,7S)-3-[(2-amino-6-ethoxypurin-9-yl)methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 144836307) has the molecular formula C26H35N6O8PS and a molecular weight of 622.64 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(1R,3S,4R,7S)-3-[(2-amino-6-ethoxypurin-9-yl)methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(1R,3S,4R,7S)-3-[(2-amino-6-ethoxypurin-9-yl)methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 144836307
• Molecular Formula: C26H35N6O8PS
• Molecular Weight: 622.64 g/mol
• Exact Mass: 622.20
• IUPAC Name: propan-2-yl (2R)-2-[[[(1R,3S,4R,7S)-3-[(2-amino-6-ethoxypurin-9-yl)methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2C[C@@H]1O[C@@]2(CO[P@](=S)(N[C@H](C)C(=O)OC(C)C)Oc3ccccc3)CO[C@@H]1[C@@H]2O
• InChI: InChI=1S/C26H35N6O8PS/c1-5-35-23-19-22(29-25(27)30-23)32(14-28-19)11-18-20-21(33)26(39-18,12-36-20)13-37-41(42,40-17-9-7-6-8-10-17)31-16(4)24(34)38-15(2)3/h6-10,14-16,18,20-21,33H,5,11-13H2,1-4H3,(H,31,42)(H2,27,29,30)/t16-,18+,20+,21+,26-,41-/m1/s1
• InChIKey: SZMPQWVRFDCXMG-GLHVXMRBSA-N
• XLogP: 1.95
• TPSA: 174.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.64
LogP ≤ 5	1.95
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 (2R)-2-[[[(1R,3S,4R,7S)-3-[(2-amino-6-ethoxypurin-9-yl)methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(1R,3S,4R,7S)-3-[(2-amino-6-ethoxypurin-9-yl)methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 144836307) is propan-2-yl (2R)-2-[[[(1R,3S,4R,7S)-3-[(2-amino-6-ethoxypurin-9-yl)methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2R)-2-[[[(1R,3S,4R,7S)-3-[(2-amino-6-ethoxypurin-9-yl)methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CCOc1nc(N)nc2c1ncn2C[C@@H]1O[C@@]2(CO[P@](=S)(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 (2R)-2-[[[(1R,3S,4R,7S)-3-[(2-amino-6-ethoxypurin-9-yl)methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The InChIKey is SZMPQWVRFDCXMG-GLHVXMRBSA-N. The full InChI is InChI=1S/C26H35N6O8PS/c1-5-35-23-19-22(29-25(27)30-23)32(14-28-19)11-18-20-21(33)26(39-18,12-36-20)13-37-41(42,40-17-9-7-6-8-10-17)31-16(4)24(34)38-15(2)3/h6-10,14-16,18,20-21,33H,5,11-13H2,1-4H3,(H,31,42)(H2,27,29,30)/t16-,18+,20+,21+,26-,41-/m1/s1.

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

propan-2-yl (2R)-2-[[[(1R,3S,4R,7S)-3-[(2-amino-6-ethoxypurin-9-yl)methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 622.64 g/mol, XLogP of 1.95, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(1R,3S,4R,7S)-3-[(2-amino-6-ethoxypurin-9-yl)methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 144836307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).