propan-2-yl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate

C22H38N7O6P — CID 137360674

About propan-2-yl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate

propan-2-yl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 137360674) has the molecular formula C22H38N7O6P and a molecular weight of 527.56 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 137360674
• Molecular Formula: C22H38N7O6P
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.26
• IUPAC Name: propan-2-yl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
• SMILES: CC(C)OC(=O)[C@@H](C)NP(=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)OC(C)C
• InChI: InChI=1S/C22H38N7O6P/c1-13(2)34-20(30)16(6)27-36(32,28-22(7,8)21(31)35-14(3)4)12-33-15(5)9-29-11-26-17-18(23)24-10-25-19(17)29/h10-11,13-16H,9,12H2,1-8H3,(H2,23,24,25)(H2,27,28,32)/t15-,16+,36?/m0/s1
• InChIKey: RCIFHPOALYSGPF-HMIXCOJMSA-N
• XLogP: 2.21
• TPSA: 172.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	2.21
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 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of propan-2-yl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (CID 137360674) is propan-2-yl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.

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

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

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

The InChIKey is RCIFHPOALYSGPF-HMIXCOJMSA-N. The full InChI is InChI=1S/C22H38N7O6P/c1-13(2)34-20(30)16(6)27-36(32,28-22(7,8)21(31)35-14(3)4)12-33-15(5)9-29-11-26-17-18(23)24-10-25-19(17)29/h10-11,13-16H,9,12H2,1-8H3,(H2,23,24,25)(H2,27,28,32)/t15-,16+,36?/m0/s1.

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

propan-2-yl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 527.56 g/mol, XLogP of 2.21, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 137360674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).