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

C24H40N7O6P — CID 126578223

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

propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 126578223) has the molecular formula C24H40N7O6P and a molecular weight of 553.60 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 126578223
• Molecular Formula: C24H40N7O6P
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.28
• IUPAC Name: propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
• SMILES: CC(C)OC(=O)[C@@H](C)CNP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC1CCCC1
• InChI: InChI=1S/C24H40N7O6P/c1-15(2)36-23(32)16(3)10-29-38(34,30-18(5)24(33)37-19-8-6-7-9-19)14-35-17(4)11-31-13-28-20-21(25)26-12-27-22(20)31/h12-13,15-19H,6-11,14H2,1-5H3,(H2,25,26,27)(H2,29,30,34)/t16-,17+,18-,38?/m0/s1
• InChIKey: MMLUIXHVLGDGGS-VEGBTBLPSA-N
• XLogP: 2.61
• TPSA: 172.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	2.61
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 (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (CID 126578223) is propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.

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

The canonical SMILES for propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate is CC(C)OC(=O)[C@@H](C)CNP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC1CCCC1.

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

The InChIKey is MMLUIXHVLGDGGS-VEGBTBLPSA-N. The full InChI is InChI=1S/C24H40N7O6P/c1-15(2)36-23(32)16(3)10-29-38(34,30-18(5)24(33)37-19-8-6-7-9-19)14-35-17(4)11-31-13-28-20-21(25)26-12-27-22(20)31/h12-13,15-19H,6-11,14H2,1-5H3,(H2,25,26,27)(H2,29,30,34)/t16-,17+,18-,38?/m0/s1.

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

propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 553.60 g/mol, XLogP of 2.61, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 126578223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).