propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]butanoate

C23H38N7O6P — CID 126568832

About propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]butanoate

propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]butanoate (PubChem CID 126568832) has the molecular formula C23H38N7O6P and a molecular weight of 539.57 g/mol. Its IUPAC name is propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]butanoate.

Molecular Properties

• Compound Name: propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]butanoate
• PubChem CID: 126568832
• Molecular Formula: C23H38N7O6P
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.26
• IUPAC Name: propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]butanoate
• SMILES: CC(C)OC(=O)C[C@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@H](C)C(=O)OC1CCC1
• InChI: InChI=1S/C23H38N7O6P/c1-14(2)35-19(31)9-15(3)28-37(33,29-17(5)23(32)36-18-7-6-8-18)13-34-16(4)10-30-12-27-20-21(24)25-11-26-22(20)30/h11-12,14-18H,6-10,13H2,1-5H3,(H2,24,25,26)(H2,28,29,33)/t15-,16+,17+,37-/m0/s1
• InChIKey: CLSKDHVWLHYYEG-IMDCHNLZSA-N
• XLogP: 2.36
• TPSA: 172.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	2.36
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 (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]butanoate?

The IUPAC name of propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]butanoate (CID 126568832) is propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]butanoate.

What is the SMILES notation for propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]butanoate?

The canonical SMILES for propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]butanoate is CC(C)OC(=O)C[C@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@H](C)C(=O)OC1CCC1.

What is the InChIKey of propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]butanoate?

The InChIKey is CLSKDHVWLHYYEG-IMDCHNLZSA-N. The full InChI is InChI=1S/C23H38N7O6P/c1-14(2)35-19(31)9-15(3)28-37(33,29-17(5)23(32)36-18-7-6-8-18)13-34-16(4)10-30-12-27-20-21(24)25-11-26-22(20)30/h11-12,14-18H,6-10,13H2,1-5H3,(H2,24,25,26)(H2,28,29,33)/t15-,16+,17+,37-/m0/s1.

What are the key properties of propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]butanoate?

propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]butanoate has a molecular weight of 539.57 g/mol, XLogP of 2.36, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]butanoate is sourced from PubChem (CID 126568832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).