propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-3-methoxypropanoate

C23H30F3N6O6P — CID 145420734

About propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-3-methoxypropanoate

propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-3-methoxypropanoate (PubChem CID 145420734) has the molecular formula C23H30F3N6O6P and a molecular weight of 574.50 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-3-methoxypropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-3-methoxypropanoate
• PubChem CID: 145420734
• Molecular Formula: C23H30F3N6O6P
• Molecular Weight: 574.50 g/mol
• Exact Mass: 574.19
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-3-methoxypropanoate
• SMILES: COC[C@H](N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(C(F)(F)F)cc1)C(=O)OC(C)C
• InChI: InChI=1S/C23H30F3N6O6P/c1-14(2)37-22(33)18(10-35-4)31-39(34,38-17-7-5-16(6-8-17)23(24,25)26)13-36-15(3)9-32-12-30-19-20(27)28-11-29-21(19)32/h5-8,11-12,14-15,18H,9-10,13H2,1-4H3,(H,31,34)(H2,27,28,29)/t15-,18+,39+/m1/s1
• InChIKey: KGVXEUGOBRAFBD-HWWJHYADSA-N
• XLogP: 3.62
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.50
LogP ≤ 5	3.62
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)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-3-methoxypropanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-3-methoxypropanoate (CID 145420734) is propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-3-methoxypropanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-3-methoxypropanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-3-methoxypropanoate is COC[C@H](N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(C(F)(F)F)cc1)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-3-methoxypropanoate?

The InChIKey is KGVXEUGOBRAFBD-HWWJHYADSA-N. The full InChI is InChI=1S/C23H30F3N6O6P/c1-14(2)37-22(33)18(10-35-4)31-39(34,38-17-7-5-16(6-8-17)23(24,25)26)13-36-15(3)9-32-12-30-19-20(27)28-11-29-21(19)32/h5-8,11-12,14-15,18H,9-10,13H2,1-4H3,(H,31,34)(H2,27,28,29)/t15-,18+,39+/m1/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-3-methoxypropanoate?

propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-3-methoxypropanoate has a molecular weight of 574.50 g/mol, XLogP of 3.62, 13 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)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-3-methoxypropanoate is sourced from PubChem (CID 145420734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).