propan-2-yl (2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-aminopurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

C17H24FN6O6P — CID 118311532

About propan-2-yl (2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-aminopurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

propan-2-yl (2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-aminopurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (PubChem CID 118311532) has the molecular formula C17H24FN6O6P and a molecular weight of 458.39 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-aminopurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-aminopurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
• PubChem CID: 118311532
• Molecular Formula: C17H24FN6O6P
• Molecular Weight: 458.39 g/mol
• Exact Mass: 458.15
• IUPAC Name: propan-2-yl (2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-aminopurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4cnc(N)nc43)[C@](C)(F)[C@@H]2O1
• InChI: InChI=1S/C17H24FN6O6P/c1-8(2)28-14(25)9(3)23-31(26)27-6-11-12(30-31)17(4,18)15(29-11)24-7-21-10-5-20-16(19)22-13(10)24/h5,7-9,11-12,15H,6H2,1-4H3,(H,23,26)(H2,19,20,22)/t9-,11+,12+,15+,17+,31+/m0/s1
• InChIKey: DJWMOHCAPLWWMS-BCPXXBCZSA-N
• XLogP: 1.49
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.39
LogP ≤ 5	1.49
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 propan-2-yl (2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-aminopurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-aminopurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (CID 118311532) is propan-2-yl (2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-aminopurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-aminopurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-aminopurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4cnc(N)nc43)[C@](C)(F)[C@@H]2O1.

What is the InChIKey of propan-2-yl (2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-aminopurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The InChIKey is DJWMOHCAPLWWMS-BCPXXBCZSA-N. The full InChI is InChI=1S/C17H24FN6O6P/c1-8(2)28-14(25)9(3)23-31(26)27-6-11-12(30-31)17(4,18)15(29-11)24-7-21-10-5-20-16(19)22-13(10)24/h5,7-9,11-12,15H,6H2,1-4H3,(H,23,26)(H2,19,20,22)/t9-,11+,12+,15+,17+,31+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-aminopurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

propan-2-yl (2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-aminopurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate has a molecular weight of 458.39 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-aminopurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is sourced from PubChem (CID 118311532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).