propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate

C22H29N6O7P — CID 86291465

About propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate (PubChem CID 86291465) has the molecular formula C22H29N6O7P and a molecular weight of 520.48 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate
• PubChem CID: 86291465
• Molecular Formula: C22H29N6O7P
• Molecular Weight: 520.48 g/mol
• Exact Mass: 520.18
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H29N6O7P/c1-13(2)34-22(29)15(4)27-36(30,35-16-5-6-17-18(7-16)32-11-31-17)12-33-14(3)8-28-10-26-19-20(23)24-9-25-21(19)28/h5-7,9-10,13-15H,8,11-12H2,1-4H3,(H,27,30)(H2,23,24,25)/t14-,15-,36-/m1/s1
• InChIKey: VKWDAKMERRUAPF-SLDPIADKSA-N
• XLogP: 2.70
• TPSA: 161.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	2.70
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 (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate (CID 86291465) is propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc2c(c1)OCO2.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate?

The InChIKey is VKWDAKMERRUAPF-SLDPIADKSA-N. The full InChI is InChI=1S/C22H29N6O7P/c1-13(2)34-22(29)15(4)27-36(30,35-16-5-6-17-18(7-16)32-11-31-17)12-33-14(3)8-28-10-26-19-20(23)24-9-25-21(19)28/h5-7,9-10,13-15H,8,11-12H2,1-4H3,(H,27,30)(H2,23,24,25)/t14-,15-,36-/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate has a molecular weight of 520.48 g/mol, XLogP of 2.70, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 86291465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).