propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxymethyl]benzoate

C27H39N6O7P — CID 135147484

About propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxymethyl]benzoate

propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxymethyl]benzoate (PubChem CID 135147484) has the molecular formula C27H39N6O7P and a molecular weight of 590.62 g/mol. Its IUPAC name is propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxymethyl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxymethyl]benzoate
• PubChem CID: 135147484
• Molecular Formula: C27H39N6O7P
• Molecular Weight: 590.62 g/mol
• Exact Mass: 590.26
• IUPAC Name: propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxymethyl]benzoate
• SMILES: CCCOC(=O)C(C)(C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCc1cccc(C(=O)OC(C)C)c1
• InChI: InChI=1S/C27H39N6O7P/c1-7-11-37-26(35)27(5,6)32-41(36,39-14-20-9-8-10-21(12-20)25(34)40-18(2)3)17-38-19(4)13-33-16-31-22-23(28)29-15-30-24(22)33/h8-10,12,15-16,18-19H,7,11,13-14,17H2,1-6H3,(H,32,36)(H2,28,29,30)/t19-,41+/m1/s1
• InChIKey: VVQRKQSVQRHEKI-QNJPAKPISA-N
• XLogP: 4.07
• TPSA: 169.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.62
LogP ≤ 5	4.07
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 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxymethyl]benzoate?

The IUPAC name of propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxymethyl]benzoate (CID 135147484) is propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxymethyl]benzoate.

What is the SMILES notation for propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxymethyl]benzoate?

The canonical SMILES for propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxymethyl]benzoate is CCCOC(=O)C(C)(C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCc1cccc(C(=O)OC(C)C)c1.

What is the InChIKey of propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxymethyl]benzoate?

The InChIKey is VVQRKQSVQRHEKI-QNJPAKPISA-N. The full InChI is InChI=1S/C27H39N6O7P/c1-7-11-37-26(35)27(5,6)32-41(36,39-14-20-9-8-10-21(12-20)25(34)40-18(2)3)17-38-19(4)13-33-16-31-22-23(28)29-15-30-24(22)33/h8-10,12,15-16,18-19H,7,11,13-14,17H2,1-6H3,(H,32,36)(H2,28,29,30)/t19-,41+/m1/s1.

What are the key properties of propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxymethyl]benzoate?

propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxymethyl]benzoate has a molecular weight of 590.62 g/mol, XLogP of 4.07, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxymethyl]benzoate is sourced from PubChem (CID 135147484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).