2-methylpropyl 2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[[2-(2-methylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate

C22H33FN7O7P — CID 46887118

About 2-methylpropyl 2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[[2-(2-methylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate

2-methylpropyl 2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[[2-(2-methylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate (PubChem CID 46887118) has the molecular formula C22H33FN7O7P and a molecular weight of 557.52 g/mol. Its IUPAC name is 2-methylpropyl 2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[[2-(2-methylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[[2-(2-methylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate
• PubChem CID: 46887118
• Molecular Formula: C22H33FN7O7P
• Molecular Weight: 557.52 g/mol
• Exact Mass: 557.22
• IUPAC Name: 2-methylpropyl 2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[[2-(2-methylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate
• SMILES: CC(C)COC(=O)CNP(=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)NCC(=O)OCC(C)C
• InChI: InChI=1S/C22H33FN7O7P/c1-13(2)8-34-16(31)6-28-38(33,29-7-17(32)35-9-14(3)4)12-36-18-5-15(23)22(37-18)30-11-27-19-20(24)25-10-26-21(19)30/h5,10-11,13-14,18,22H,6-9,12H2,1-4H3,(H2,24,25,26)(H2,28,29,33)/t18-,22+/m0/s1
• InChIKey: SYNYNASWFKTNSE-PGRDOPGGSA-N
• XLogP: 1.86
• TPSA: 181.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	1.86
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 2-methylpropyl 2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[[2-(2-methylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate?

The IUPAC name of 2-methylpropyl 2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[[2-(2-methylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate (CID 46887118) is 2-methylpropyl 2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[[2-(2-methylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate.

What is the SMILES notation for 2-methylpropyl 2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[[2-(2-methylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate?

The canonical SMILES for 2-methylpropyl 2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[[2-(2-methylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate is CC(C)COC(=O)CNP(=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)NCC(=O)OCC(C)C.

What is the InChIKey of 2-methylpropyl 2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[[2-(2-methylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate?

The InChIKey is SYNYNASWFKTNSE-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H33FN7O7P/c1-13(2)8-34-16(31)6-28-38(33,29-7-17(32)35-9-14(3)4)12-36-18-5-15(23)22(37-18)30-11-27-19-20(24)25-10-26-21(19)30/h5,10-11,13-14,18,22H,6-9,12H2,1-4H3,(H2,24,25,26)(H2,28,29,33)/t18-,22+/m0/s1.

What are the key properties of 2-methylpropyl 2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[[2-(2-methylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate?

2-methylpropyl 2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[[2-(2-methylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate has a molecular weight of 557.52 g/mol, XLogP of 1.86, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[[2-(2-methylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate is sourced from PubChem (CID 46887118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).