2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-phenylpropanoate

C29H32FN6O6P — CID 11621409

About 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-phenylpropanoate

2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-phenylpropanoate (PubChem CID 11621409) has the molecular formula C29H32FN6O6P and a molecular weight of 610.58 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 11621409
• Molecular Formula: C29H32FN6O6P
• Molecular Weight: 610.58 g/mol
• Exact Mass: 610.21
• IUPAC Name: 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-phenylpropanoate
• SMILES: CC(C)COC(=O)[C@H](Cc1ccccc1)NP(=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1
• InChI: InChI=1S/C29H32FN6O6P/c1-19(2)15-39-29(37)23(13-20-9-5-3-6-10-20)35-43(38,42-21-11-7-4-8-12-21)18-40-24-14-22(30)28(41-24)36-17-34-25-26(31)32-16-33-27(25)36/h3-12,14,16-17,19,23-24,28H,13,15,18H2,1-2H3,(H,35,38)(H2,31,32,33)/t23-,24-,28+,43?/m0/s1
• InChIKey: IDMPGKZMIDERMI-HWWLAGQYSA-N
• XLogP: 4.76
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.58
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
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 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-phenylpropanoate (CID 11621409) is 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-phenylpropanoate.

What is the SMILES notation for 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The canonical SMILES for 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-phenylpropanoate is CC(C)COC(=O)[C@H](Cc1ccccc1)NP(=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1.

What is the InChIKey of 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The InChIKey is IDMPGKZMIDERMI-HWWLAGQYSA-N. The full InChI is InChI=1S/C29H32FN6O6P/c1-19(2)15-39-29(37)23(13-20-9-5-3-6-10-20)35-43(38,42-21-11-7-4-8-12-21)18-40-24-14-22(30)28(41-24)36-17-34-25-26(31)32-16-33-27(25)36/h3-12,14,16-17,19,23-24,28H,13,15,18H2,1-2H3,(H,35,38)(H2,31,32,33)/t23-,24-,28+,43?/m0/s1.

What are the key properties of 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-phenylpropanoate?

2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-phenylpropanoate has a molecular weight of 610.58 g/mol, XLogP of 4.76, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 11621409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).