propan-2-yl 2-[[[(2S,3S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyl-2-phosphanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H35FN6O8P2 — CID 144829066

About propan-2-yl 2-[[[(2S,3S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyl-2-phosphanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(2S,3S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyl-2-phosphanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 144829066) has the molecular formula C25H35FN6O8P2 and a molecular weight of 628.54 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2S,3S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyl-2-phosphanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2S,3S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyl-2-phosphanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 144829066
• Molecular Formula: C25H35FN6O8P2
• Molecular Weight: 628.54 g/mol
• Exact Mass: 628.20
• IUPAC Name: propan-2-yl 2-[[[(2S,3S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyl-2-phosphanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2C1O[C@](P)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](F)[C@@]1(C)O
• InChI: InChI=1S/C25H35FN6O8P2/c1-6-36-19-17-18(29-23(27)30-19)32(13-28-17)22-24(5,34)21(26)25(41,39-22)12-37-42(35,40-16-10-8-7-9-11-16)31-15(4)20(33)38-14(2)3/h7-11,13-15,21-22,34H,6,12,41H2,1-5H3,(H,31,35)(H2,27,29,30)/t15?,21-,22?,24+,25-,42?/m0/s1
• InChIKey: XDEUXPGUACEKGK-VUWDFTHTSA-N
• XLogP: 3.13
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.54
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
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 2-[[[(2S,3S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyl-2-phosphanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2S,3S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyl-2-phosphanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 144829066) is propan-2-yl 2-[[[(2S,3S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyl-2-phosphanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(2S,3S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyl-2-phosphanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(2S,3S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyl-2-phosphanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2C1O[C@](P)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](F)[C@@]1(C)O.

What is the InChIKey of propan-2-yl 2-[[[(2S,3S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyl-2-phosphanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is XDEUXPGUACEKGK-VUWDFTHTSA-N. The full InChI is InChI=1S/C25H35FN6O8P2/c1-6-36-19-17-18(29-23(27)30-19)32(13-28-17)22-24(5,34)21(26)25(41,39-22)12-37-42(35,40-16-10-8-7-9-11-16)31-15(4)20(33)38-14(2)3/h7-11,13-15,21-22,34H,6,12,41H2,1-5H3,(H,31,35)(H2,27,29,30)/t15?,21-,22?,24+,25-,42?/m0/s1.

What are the key properties of propan-2-yl 2-[[[(2S,3S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyl-2-phosphanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[(2S,3S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyl-2-phosphanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 628.54 g/mol, XLogP of 3.13, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2S,3S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyl-2-phosphanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144829066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).