propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate

C19H31FN7O6P — CID 155655538

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (PubChem CID 155655538) has the molecular formula C19H31FN7O6P and a molecular weight of 503.47 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
• PubChem CID: 155655538
• Molecular Formula: C19H31FN7O6P
• Molecular Weight: 503.47 g/mol
• Exact Mass: 503.21
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
• SMILES: CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](C)(=O)N[C@@H](C)C(=O)OC(C)C)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C19H31FN7O6P/c1-9(2)32-16(29)10(3)26-34(6,30)31-7-11-13(28)19(4,20)17(33-11)27-8-23-12-14(22-5)24-18(21)25-15(12)27/h8-11,13,17,28H,7H2,1-6H3,(H,26,30)(H3,21,22,24,25)/t10-,11+,13+,17+,19+,34+/m0/s1
• InChIKey: CKAPWLNHWWTQHZ-FZJHDJFHSA-N
• XLogP: 1.21
• TPSA: 175.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (CID 155655538) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](C)(=O)N[C@@H](C)C(=O)OC(C)C)[C@@H](O)[C@@]1(C)F.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

The InChIKey is CKAPWLNHWWTQHZ-FZJHDJFHSA-N. The full InChI is InChI=1S/C19H31FN7O6P/c1-9(2)32-16(29)10(3)26-34(6,30)31-7-11-13(28)19(4,20)17(33-11)27-8-23-12-14(22-5)24-18(21)25-15(12)27/h8-11,13,17,28H,7H2,1-6H3,(H,26,30)(H3,21,22,24,25)/t10-,11+,13+,17+,19+,34+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate has a molecular weight of 503.47 g/mol, XLogP of 1.21, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is sourced from PubChem (CID 155655538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).