propan-2-yl 2-[[[(1R,2E,3S,4R)-3-(6-aminopurin-9-yl)-2-(fluoromethylidene)-4-(hydroxymethyl)cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H30FN6O6P — CID 147929983

About propan-2-yl 2-[[[(1R,2E,3S,4R)-3-(6-aminopurin-9-yl)-2-(fluoromethylidene)-4-(hydroxymethyl)cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(1R,2E,3S,4R)-3-(6-aminopurin-9-yl)-2-(fluoromethylidene)-4-(hydroxymethyl)cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 147929983) has the molecular formula C24H30FN6O6P and a molecular weight of 548.51 g/mol. Its IUPAC name is propan-2-yl 2-[[[(1R,2E,3S,4R)-3-(6-aminopurin-9-yl)-2-(fluoromethylidene)-4-(hydroxymethyl)cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(1R,2E,3S,4R)-3-(6-aminopurin-9-yl)-2-(fluoromethylidene)-4-(hydroxymethyl)cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 147929983
• Molecular Formula: C24H30FN6O6P
• Molecular Weight: 548.51 g/mol
• Exact Mass: 548.19
• IUPAC Name: propan-2-yl 2-[[[(1R,2E,3S,4R)-3-(6-aminopurin-9-yl)-2-(fluoromethylidene)-4-(hydroxymethyl)cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OC[C@H]1/C(=C\F)[C@@H](n2cnc3c(N)ncnc32)[C@@H]1CO)Oc1ccccc1
• InChI: InChI=1S/C24H30FN6O6P/c1-14(2)36-24(33)15(3)30-38(34,37-16-7-5-4-6-8-16)35-11-19-17(9-25)21(18(19)10-32)31-13-29-20-22(26)27-12-28-23(20)31/h4-9,12-15,18-19,21,32H,10-11H2,1-3H3,(H,30,34)(H2,26,27,28)/b17-9+/t15?,18-,19+,21-,38?/m1/s1
• InChIKey: IJRJJYKAWOZFCE-XRTRCZQSSA-N
• XLogP: 3.17
• TPSA: 163.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(1R,2E,3S,4R)-3-(6-aminopurin-9-yl)-2-(fluoromethylidene)-4-(hydroxymethyl)cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(1R,2E,3S,4R)-3-(6-aminopurin-9-yl)-2-(fluoromethylidene)-4-(hydroxymethyl)cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 147929983) is propan-2-yl 2-[[[(1R,2E,3S,4R)-3-(6-aminopurin-9-yl)-2-(fluoromethylidene)-4-(hydroxymethyl)cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(1R,2E,3S,4R)-3-(6-aminopurin-9-yl)-2-(fluoromethylidene)-4-(hydroxymethyl)cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(1R,2E,3S,4R)-3-(6-aminopurin-9-yl)-2-(fluoromethylidene)-4-(hydroxymethyl)cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OC[C@H]1/C(=C\F)[C@@H](n2cnc3c(N)ncnc32)[C@@H]1CO)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[(1R,2E,3S,4R)-3-(6-aminopurin-9-yl)-2-(fluoromethylidene)-4-(hydroxymethyl)cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is IJRJJYKAWOZFCE-XRTRCZQSSA-N. The full InChI is InChI=1S/C24H30FN6O6P/c1-14(2)36-24(33)15(3)30-38(34,37-16-7-5-4-6-8-16)35-11-19-17(9-25)21(18(19)10-32)31-13-29-20-22(26)27-12-28-23(20)31/h4-9,12-15,18-19,21,32H,10-11H2,1-3H3,(H,30,34)(H2,26,27,28)/b17-9+/t15?,18-,19+,21-,38?/m1/s1.

What are the key properties of propan-2-yl 2-[[[(1R,2E,3S,4R)-3-(6-aminopurin-9-yl)-2-(fluoromethylidene)-4-(hydroxymethyl)cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[(1R,2E,3S,4R)-3-(6-aminopurin-9-yl)-2-(fluoromethylidene)-4-(hydroxymethyl)cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 548.51 g/mol, XLogP of 3.17, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(1R,2E,3S,4R)-3-(6-aminopurin-9-yl)-2-(fluoromethylidene)-4-(hydroxymethyl)cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 147929983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).