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

C25H35N6O7P — CID 135154956

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

3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoic acid (PubChem CID 135154956) has the molecular formula C25H35N6O7P and a molecular weight of 562.56 g/mol. Its IUPAC name is 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoic acid
• PubChem CID: 135154956
• Molecular Formula: C25H35N6O7P
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.23
• IUPAC Name: 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoic acid
• SMILES: CCCOC(=O)C(C)(C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C25H35N6O7P/c1-5-10-36-24(34)25(3,4)30-39(35,38-11-9-18-7-6-8-19(12-18)23(32)33)16-37-17(2)13-31-15-29-20-21(26)27-14-28-22(20)31/h6-8,12,14-15,17H,5,9-11,13,16H2,1-4H3,(H,30,35)(H,32,33)(H2,26,27,28)/t17-,39+/m1/s1
• InChIKey: KDKSEMVAMUTZCM-VROVETCOSA-N
• XLogP: 3.24
• TPSA: 180.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	3.24
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 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoic acid?

The IUPAC name of 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoic acid (CID 135154956) is 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoic acid.

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

The canonical SMILES for 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoic acid is CCCOC(=O)C(C)(C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCCc1cccc(C(=O)O)c1.

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

The InChIKey is KDKSEMVAMUTZCM-VROVETCOSA-N. The full InChI is InChI=1S/C25H35N6O7P/c1-5-10-36-24(34)25(3,4)30-39(35,38-11-9-18-7-6-8-19(12-18)23(32)33)16-37-17(2)13-31-15-29-20-21(26)27-14-28-22(20)31/h6-8,12,14-15,17H,5,9-11,13,16H2,1-4H3,(H,30,35)(H,32,33)(H2,26,27,28)/t17-,39+/m1/s1.

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

3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoic acid has a molecular weight of 562.56 g/mol, XLogP of 3.24, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoic acid is sourced from PubChem (CID 135154956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).