[[(2R,3S,5R)-5-[4-amino-5-[5-(4-azidobutylamino)-5-oxopent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C20H29N8O13P3 — CID 102084650

About [[(2R,3S,5R)-5-[4-amino-5-[5-(4-azidobutylamino)-5-oxopent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-[4-amino-5-[5-(4-azidobutylamino)-5-oxopent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 102084650) has the molecular formula C20H29N8O13P3 and a molecular weight of 682.42 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[4-amino-5-[5-(4-azidobutylamino)-5-oxopent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-[4-amino-5-[5-(4-azidobutylamino)-5-oxopent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 102084650
• Molecular Formula: C20H29N8O13P3
• Molecular Weight: 682.42 g/mol
• Exact Mass: 682.11
• IUPAC Name: [[(2R,3S,5R)-5-[4-amino-5-[5-(4-azidobutylamino)-5-oxopent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: [N-]=[N+]=NCCCCNC(=O)CCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12
• InChI: InChI=1S/C20H29N8O13P3/c21-19-18-13(5-1-2-6-16(30)23-7-3-4-8-26-27-22)10-28(20(18)25-12-24-19)17-9-14(29)15(39-17)11-38-43(34,35)41-44(36,37)40-42(31,32)33/h10,12,14-15,17,29H,2-4,6-9,11H2,(H,23,30)(H,34,35)(H,36,37)(H2,21,24,25)(H2,31,32,33)/t14-,15+,17+/m0/s1
• InChIKey: UDYPGKFTGIONFV-ZMSDIMECSA-N
• XLogP: 1.34
• TPSA: 323.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.42
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 [[(2R,3S,5R)-5-[4-amino-5-[5-(4-azidobutylamino)-5-oxopent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-[4-amino-5-[5-(4-azidobutylamino)-5-oxopent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 102084650) is [[(2R,3S,5R)-5-[4-amino-5-[5-(4-azidobutylamino)-5-oxopent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-5-[4-amino-5-[5-(4-azidobutylamino)-5-oxopent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-[4-amino-5-[5-(4-azidobutylamino)-5-oxopent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=NCCCCNC(=O)CCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12.

What is the InChIKey of [[(2R,3S,5R)-5-[4-amino-5-[5-(4-azidobutylamino)-5-oxopent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is UDYPGKFTGIONFV-ZMSDIMECSA-N. The full InChI is InChI=1S/C20H29N8O13P3/c21-19-18-13(5-1-2-6-16(30)23-7-3-4-8-26-27-22)10-28(20(18)25-12-24-19)17-9-14(29)15(39-17)11-38-43(34,35)41-44(36,37)40-42(31,32)33/h10,12,14-15,17,29H,2-4,6-9,11H2,(H,23,30)(H,34,35)(H,36,37)(H2,21,24,25)(H2,31,32,33)/t14-,15+,17+/m0/s1.

What are the key properties of [[(2R,3S,5R)-5-[4-amino-5-[5-(4-azidobutylamino)-5-oxopent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,5R)-5-[4-amino-5-[5-(4-azidobutylamino)-5-oxopent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 682.42 g/mol, XLogP of 1.34, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-[4-amino-5-[5-(4-azidobutylamino)-5-oxopent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 102084650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).