propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

C24H30F2N5O8P — CID 159698725

About propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 159698725) has the molecular formula C24H30F2N5O8P and a molecular weight of 585.50 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 159698725
• Molecular Formula: C24H30F2N5O8P
• Molecular Weight: 585.50 g/mol
• Exact Mass: 585.18
• IUPAC Name: propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: CC(C)OC(=O)[C@H](C)C[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(F)(CF)[C@H]1O)Oc1ccccc1
• InChI: InChI=1S/C24H30F2N5O8P/c1-13(2)37-21(34)14(3)10-40(35,39-15-7-5-4-6-8-15)36-9-16-18(32)24(26,11-25)22(38-16)31-12-28-17-19(31)29-23(27)30-20(17)33/h4-8,12-14,16,18,22,32H,9-11H2,1-3H3,(H3,27,29,30,33)/t14-,16-,18+,22-,24?,40+/m1/s1
• InChIKey: SEYKMMPAAFXNJY-VRFOHWSKSA-N
• XLogP: 2.51
• TPSA: 180.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.50
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
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)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (CID 159698725) is propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is CC(C)OC(=O)[C@H](C)C[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(F)(CF)[C@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is SEYKMMPAAFXNJY-VRFOHWSKSA-N. The full InChI is InChI=1S/C24H30F2N5O8P/c1-13(2)37-21(34)14(3)10-40(35,39-15-7-5-4-6-8-15)36-9-16-18(32)24(26,11-25)22(38-16)31-12-28-17-19(31)29-23(27)30-20(17)33/h4-8,12-14,16,18,22,32H,9-11H2,1-3H3,(H3,27,29,30,33)/t14-,16-,18+,22-,24?,40+/m1/s1.

What are the key properties of propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 585.50 g/mol, XLogP of 2.51, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 159698725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).