propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dicyclopentylmethylideneamino)oxyphosphoryl]amino]propanoate

C26H42N7O5P — CID 129270360

About propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dicyclopentylmethylideneamino)oxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dicyclopentylmethylideneamino)oxyphosphoryl]amino]propanoate (PubChem CID 129270360) has the molecular formula C26H42N7O5P and a molecular weight of 563.64 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dicyclopentylmethylideneamino)oxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dicyclopentylmethylideneamino)oxyphosphoryl]amino]propanoate
• PubChem CID: 129270360
• Molecular Formula: C26H42N7O5P
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.30
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dicyclopentylmethylideneamino)oxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)ON=C(C1CCCC1)C1CCCC1
• InChI: InChI=1S/C26H42N7O5P/c1-17(2)37-26(34)19(4)32-39(35,38-31-22(20-9-5-6-10-20)21-11-7-8-12-21)16-36-18(3)13-33-15-30-23-24(27)28-14-29-25(23)33/h14-15,17-21H,5-13,16H2,1-4H3,(H,32,35)(H2,27,28,29)/t18-,19+,39?/m1/s1
• InChIKey: FPWUSDTXAWDDPE-SACLDIGCSA-N
• XLogP: 4.65
• TPSA: 155.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-(dicyclopentylmethylideneamino)oxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dicyclopentylmethylideneamino)oxyphosphoryl]amino]propanoate (CID 129270360) is propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dicyclopentylmethylideneamino)oxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dicyclopentylmethylideneamino)oxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)ON=C(C1CCCC1)C1CCCC1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dicyclopentylmethylideneamino)oxyphosphoryl]amino]propanoate?

The InChIKey is FPWUSDTXAWDDPE-SACLDIGCSA-N. The full InChI is InChI=1S/C26H42N7O5P/c1-17(2)37-26(34)19(4)32-39(35,38-31-22(20-9-5-6-10-20)21-11-7-8-12-21)16-36-18(3)13-33-15-30-23-24(27)28-14-29-25(23)33/h14-15,17-21H,5-13,16H2,1-4H3,(H,32,35)(H2,27,28,29)/t18-,19+,39?/m1/s1.

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

propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dicyclopentylmethylideneamino)oxyphosphoryl]amino]propanoate has a molecular weight of 563.64 g/mol, XLogP of 4.65, 13 rotatable bonds, 2 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-(dicyclopentylmethylideneamino)oxyphosphoryl]amino]propanoate is sourced from PubChem (CID 129270360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).