propan-2-yl (2S)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

C24H31FN7O7P — CID 137482483

About propan-2-yl (2S)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 137482483) has the molecular formula C24H31FN7O7P and a molecular weight of 579.53 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 137482483
• Molecular Formula: C24H31FN7O7P
• Molecular Weight: 579.53 g/mol
• Exact Mass: 579.20
• IUPAC Name: propan-2-yl (2S)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CNc1nc(N)nc2c1ncn2[C@@H]1O[C@]2(C)C(OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@]2(O)[C@H]1F
• InChI: InChI=1S/C24H31FN7O7P/c1-12(2)36-20(33)13(3)31-40(35,38-14-9-7-6-8-10-14)39-21-23(4)24(21,34)16(25)19(37-23)32-11-28-15-17(27-5)29-22(26)30-18(15)32/h6-13,16,19,21,34H,1-5H3,(H,31,35)(H3,26,27,29,30)/t13-,16-,19+,21?,23+,24+,40?/m0/s1
• InChIKey: NWPNXEPOXIWMEI-HHJWYLLVSA-N
• XLogP: 2.32
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.53
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
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 propan-2-yl (2S)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 137482483) is propan-2-yl (2S)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is CNc1nc(N)nc2c1ncn2[C@@H]1O[C@]2(C)C(OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@]2(O)[C@H]1F.

What is the InChIKey of propan-2-yl (2S)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is NWPNXEPOXIWMEI-HHJWYLLVSA-N. The full InChI is InChI=1S/C24H31FN7O7P/c1-12(2)36-20(33)13(3)31-40(35,38-14-9-7-6-8-10-14)39-21-23(4)24(21,34)16(25)19(37-23)32-11-28-15-17(27-5)29-22(26)30-18(15)32/h6-13,16,19,21,34H,1-5H3,(H,31,35)(H3,26,27,29,30)/t13-,16-,19+,21?,23+,24+,40?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 579.53 g/mol, XLogP of 2.32, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 137482483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).