[[5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-(3-hydroxypropanoylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C33H44N13O20P3 — CID 136620414

About [[5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-(3-hydroxypropanoylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-(3-hydroxypropanoylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 136620414) has the molecular formula C33H44N13O20P3 and a molecular weight of 1035.71 g/mol. Its IUPAC name is [[5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-(3-hydroxypropanoylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-(3-hydroxypropanoylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 136620414
• Molecular Formula: C33H44N13O20P3
• Molecular Weight: 1035.71 g/mol
• Exact Mass: 1035.20
• IUPAC Name: [[5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-(3-hydroxypropanoylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: [N-]=[N+]=NCOC1CC(n2cc(C#CCNC(=O)COCCOC(COc3cccc(C(=O)NCCNC(=O)CCO)c3)N=[N+]=[N-])c3c(=O)[nH]c(N)nc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C33H44N13O20P3/c34-33-41-30-29(32(51)42-33)21(15-46(30)28-14-23(62-19-40-44-35)24(64-28)16-63-68(55,56)66-69(57,58)65-67(52,53)54)4-2-7-37-26(49)17-59-11-12-60-27(43-45-36)18-61-22-5-1-3-20(13-22)31(50)39-9-8-38-25(48)6-10-47/h1,3,5,13,15,23-24,27-28,47H,6-12,14,16-19H2,(H,37,49)(H,38,48)(H,39,50)(H,55,56)(H,57,58)(H2,52,53,54)(H3,34,41,42,51)
• InChIKey: JMTAQPLOHFFMGW-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 487.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.71
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

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-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-(3-hydroxypropanoylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-(3-hydroxypropanoylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 136620414) is [[5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-(3-hydroxypropanoylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-(3-hydroxypropanoylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-(3-hydroxypropanoylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=NCOC1CC(n2cc(C#CCNC(=O)COCCOC(COc3cccc(C(=O)NCCNC(=O)CCO)c3)N=[N+]=[N-])c3c(=O)[nH]c(N)nc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [[5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-(3-hydroxypropanoylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is JMTAQPLOHFFMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N13O20P3/c34-33-41-30-29(32(51)42-33)21(15-46(30)28-14-23(62-19-40-44-35)24(64-28)16-63-68(55,56)66-69(57,58)65-67(52,53)54)4-2-7-37-26(49)17-59-11-12-60-27(43-45-36)18-61-22-5-1-3-20(13-22)31(50)39-9-8-38-25(48)6-10-47/h1,3,5,13,15,23-24,27-28,47H,6-12,14,16-19H2,(H,37,49)(H,38,48)(H,39,50)(H,55,56)(H,57,58)(H2,52,53,54)(H3,34,41,42,51).

What are the key properties of [[5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-(3-hydroxypropanoylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-(3-hydroxypropanoylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1035.71 g/mol, XLogP of 0.04, 28 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-(3-hydroxypropanoylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 136620414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).