[[5-[4-amino-5-[3-[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]ethylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C30H42N13O16P3 — CID 138741863

About [[5-[4-amino-5-[3-[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]ethylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-[4-amino-5-[3-[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]ethylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 138741863) has the molecular formula C30H42N13O16P3 and a molecular weight of 933.66 g/mol. Its IUPAC name is [[5-[4-amino-5-[3-[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]ethylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-[4-amino-5-[3-[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]ethylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 138741863
• Molecular Formula: C30H42N13O16P3
• Molecular Weight: 933.66 g/mol
• Exact Mass: 933.21
• IUPAC Name: [[5-[4-amino-5-[3-[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]ethylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: [N-]=[N+]=NCOC1CC(n2cc(C#CCNCCOCCOC(COc3cccc(C(=O)NCCN)c3)N=[N+]=[N-])c3c(N)ncnc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C30H42N13O16P3/c31-6-8-36-30(44)20-3-1-5-22(13-20)54-17-25(40-42-34)53-12-11-52-10-9-35-7-2-4-21-15-43(29-27(21)28(32)37-18-38-29)26-14-23(55-19-39-41-33)24(57-26)16-56-61(48,49)59-62(50,51)58-60(45,46)47/h1,3,5,13,15,18,23-26,35H,6-12,14,16-17,19,31H2,(H,36,44)(H,48,49)(H,50,51)(H2,32,37,38)(H2,45,46,47)
• InChIKey: DJCTZPQHGVPBOM-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 427.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.66
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-[4-amino-5-[3-[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]ethylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-[4-amino-5-[3-[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]ethylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 138741863) is [[5-[4-amino-5-[3-[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]ethylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[5-[4-amino-5-[3-[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]ethylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-[4-amino-5-[3-[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]ethylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=NCOC1CC(n2cc(C#CCNCCOCCOC(COc3cccc(C(=O)NCCN)c3)N=[N+]=[N-])c3c(N)ncnc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [[5-[4-amino-5-[3-[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]ethylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is DJCTZPQHGVPBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N13O16P3/c31-6-8-36-30(44)20-3-1-5-22(13-20)54-17-25(40-42-34)53-12-11-52-10-9-35-7-2-4-21-15-43(29-27(21)28(32)37-18-38-29)26-14-23(55-19-39-41-33)24(57-26)16-56-61(48,49)59-62(50,51)58-60(45,46)47/h1,3,5,13,15,18,23-26,35H,6-12,14,16-17,19,31H2,(H,36,44)(H,48,49)(H,50,51)(H2,32,37,38)(H2,45,46,47).

What are the key properties of [[5-[4-amino-5-[3-[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]ethylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[5-[4-amino-5-[3-[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]ethylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 933.66 g/mol, XLogP of 1.68, 26 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[4-amino-5-[3-[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]ethylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 138741863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).