propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphoryl]amino]propanoate

C21H36N7O6P — CID 126568839

About propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphoryl]amino]propanoate (PubChem CID 126568839) has the molecular formula C21H36N7O6P and a molecular weight of 513.54 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphoryl]amino]propanoate
• PubChem CID: 126568839
• Molecular Formula: C21H36N7O6P
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.25
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)CCNP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C
• InChI: InChI=1S/C21H36N7O6P/c1-13(2)33-17(29)7-8-26-35(31,27-16(6)21(30)34-14(3)4)12-32-15(5)9-28-11-25-18-19(22)23-10-24-20(18)28/h10-11,13-16H,7-9,12H2,1-6H3,(H2,22,23,24)(H2,26,27,31)/t15-,16+,35?/m1/s1
• InChIKey: MFNMRQSGODXBLR-BWPXIFSLSA-N
• XLogP: 1.83
• TPSA: 172.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	1.83
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)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphoryl]amino]propanoate (CID 126568839) is propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphoryl]amino]propanoate is CC(C)OC(=O)CCNP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C.

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

The InChIKey is MFNMRQSGODXBLR-BWPXIFSLSA-N. The full InChI is InChI=1S/C21H36N7O6P/c1-13(2)33-17(29)7-8-26-35(31,27-16(6)21(30)34-14(3)4)12-32-15(5)9-28-11-25-18-19(22)23-10-24-20(18)28/h10-11,13-16H,7-9,12H2,1-6H3,(H2,22,23,24)(H2,26,27,31)/t15-,16+,35?/m1/s1.

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

propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphoryl]amino]propanoate has a molecular weight of 513.54 g/mol, XLogP of 1.83, 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)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 126568839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).