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

C24H39N6O7P — CID 138686089

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

propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 138686089) has the molecular formula C24H39N6O7P and a molecular weight of 554.59 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate
• PubChem CID: 138686089
• Molecular Formula: C24H39N6O7P
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.26
• IUPAC Name: propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate
• SMILES: CC(C)OC(=O)C(C)(C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)O[C@@H](C)C(=O)OC1CCCC1
• InChI: InChI=1S/C24H39N6O7P/c1-15(2)35-23(32)24(5,6)29-38(33,37-17(4)22(31)36-18-9-7-8-10-18)14-34-16(3)11-30-13-28-19-20(25)26-12-27-21(19)30/h12-13,15-18H,7-11,14H2,1-6H3,(H,29,33)(H2,25,26,27)/t16-,17+,38+/m1/s1
• InChIKey: BRZUNPXOYZATGP-PGQDOBQDSA-N
• XLogP: 3.17
• TPSA: 169.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
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 propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate?

The IUPAC name of propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate (CID 138686089) is propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate.

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

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

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

The InChIKey is BRZUNPXOYZATGP-PGQDOBQDSA-N. The full InChI is InChI=1S/C24H39N6O7P/c1-15(2)35-23(32)24(5,6)29-38(33,37-17(4)22(31)36-18-9-7-8-10-18)14-34-16(3)11-30-13-28-19-20(25)26-12-27-21(19)30/h12-13,15-18H,7-11,14H2,1-6H3,(H,29,33)(H2,25,26,27)/t16-,17+,38+/m1/s1.

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

propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 554.59 g/mol, XLogP of 3.17, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 138686089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).