tert-butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C25H31N6O7P — CID 135908406

About tert-butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

tert-butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 135908406) has the molecular formula C25H31N6O7P and a molecular weight of 558.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 135908406
• Molecular Formula: C25H31N6O7P
• Molecular Weight: 558.53 g/mol
• Exact Mass: 558.20
• IUPAC Name: tert-butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H31N6O7P/c1-16(23(33)37-25(2,3)4)30-39(34,38-19-11-7-9-17-8-5-6-10-18(17)19)36-13-12-35-15-31-14-27-20-21(31)28-24(26)29-22(20)32/h5-11,14,16H,12-13,15H2,1-4H3,(H,30,34)(H3,26,28,29,32)/t16-,39?/m0/s1
• InChIKey: OXCHWFRVSIWROP-CRMMKSMKSA-N
• XLogP: 3.35
• TPSA: 172.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of tert-butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 135908406) is tert-butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is OXCHWFRVSIWROP-CRMMKSMKSA-N. The full InChI is InChI=1S/C25H31N6O7P/c1-16(23(33)37-25(2,3)4)30-39(34,38-19-11-7-9-17-8-5-6-10-18(17)19)36-13-12-35-15-31-14-27-20-21(31)28-24(26)29-22(20)32/h5-11,14,16H,12-13,15H2,1-4H3,(H,30,34)(H3,26,28,29,32)/t16-,39?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

tert-butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 558.53 g/mol, XLogP of 3.35, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 135908406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).