propan-2-yl (2S)-2-[[[(2S)-2-[(1R)-1-[2-amino-6-(methylamino)purin-9-yl]ethoxy]butoxy]-phenoxyphosphoryl]amino]propanoate

C24H36N7O6P — CID 166711838

About propan-2-yl (2S)-2-[[[(2S)-2-[(1R)-1-[2-amino-6-(methylamino)purin-9-yl]ethoxy]butoxy]-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S)-2-[(1R)-1-[2-amino-6-(methylamino)purin-9-yl]ethoxy]butoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 166711838) has the molecular formula C24H36N7O6P and a molecular weight of 549.57 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S)-2-[(1R)-1-[2-amino-6-(methylamino)purin-9-yl]ethoxy]butoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S)-2-[(1R)-1-[2-amino-6-(methylamino)purin-9-yl]ethoxy]butoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166711838
• Molecular Formula: C24H36N7O6P
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.25
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S)-2-[(1R)-1-[2-amino-6-(methylamino)purin-9-yl]ethoxy]butoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CC[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)O[C@H](C)n1cnc2c(NC)nc(N)nc21
• InChI: InChI=1S/C24H36N7O6P/c1-7-18(36-17(5)31-14-27-20-21(26-6)28-24(25)29-22(20)31)13-34-38(33,37-19-11-9-8-10-12-19)30-16(4)23(32)35-15(2)3/h8-12,14-18H,7,13H2,1-6H3,(H,30,33)(H3,25,26,28,29)/t16-,17+,18-,38-/m0/s1
• InChIKey: XCSFEGSVIGMRMO-KXOGQQSUSA-N
• XLogP: 3.90
• TPSA: 164.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
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 (2S)-2-[[[(2S)-2-[(1R)-1-[2-amino-6-(methylamino)purin-9-yl]ethoxy]butoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S)-2-[(1R)-1-[2-amino-6-(methylamino)purin-9-yl]ethoxy]butoxy]-phenoxyphosphoryl]amino]propanoate (CID 166711838) is propan-2-yl (2S)-2-[[[(2S)-2-[(1R)-1-[2-amino-6-(methylamino)purin-9-yl]ethoxy]butoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S)-2-[(1R)-1-[2-amino-6-(methylamino)purin-9-yl]ethoxy]butoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S)-2-[(1R)-1-[2-amino-6-(methylamino)purin-9-yl]ethoxy]butoxy]-phenoxyphosphoryl]amino]propanoate is CC[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)O[C@H](C)n1cnc2c(NC)nc(N)nc21.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S)-2-[(1R)-1-[2-amino-6-(methylamino)purin-9-yl]ethoxy]butoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is XCSFEGSVIGMRMO-KXOGQQSUSA-N. The full InChI is InChI=1S/C24H36N7O6P/c1-7-18(36-17(5)31-14-27-20-21(26-6)28-24(25)29-22(20)31)13-34-38(33,37-19-11-9-8-10-12-19)30-16(4)23(32)35-15(2)3/h8-12,14-18H,7,13H2,1-6H3,(H,30,33)(H3,25,26,28,29)/t16-,17+,18-,38-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S)-2-[(1R)-1-[2-amino-6-(methylamino)purin-9-yl]ethoxy]butoxy]-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S)-2-[(1R)-1-[2-amino-6-(methylamino)purin-9-yl]ethoxy]butoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 549.57 g/mol, XLogP of 3.90, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S)-2-[(1R)-1-[2-amino-6-(methylamino)purin-9-yl]ethoxy]butoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166711838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).