[[5-(6-amino-8-bromopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C21H27BrN7O17P3 — CID 5192836

About [[5-(6-amino-8-bromopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

[[5-(6-amino-8-bromopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 5192836) has the molecular formula C21H27BrN7O17P3 and a molecular weight of 822.30 g/mol. Its IUPAC name is [[5-(6-amino-8-bromopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [[5-(6-amino-8-bromopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 5192836
• Molecular Formula: C21H27BrN7O17P3
• Molecular Weight: 822.30 g/mol
• Exact Mass: 820.99
• IUPAC Name: [[5-(6-amino-8-bromopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: NC(=O)c1ccc[n+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(n4c(Br)nc5c(N)ncnc54)C(OP(=O)(O)O)C3O)C(O)C2O)c1
• InChI: InChI=1S/C21H27BrN7O17P3/c22-21-27-11-16(23)25-7-26-18(11)29(21)20-15(45-47(34,35)36)13(31)10(44-20)6-42-49(39,40)46-48(37,38)41-5-9-12(30)14(32)19(43-9)28-3-1-2-8(4-28)17(24)33/h1-4,7,9-10,12-15,19-20,30-32H,5-6H2,(H7-,23,24,25,26,33,34,35,36,37,38,39,40)
• InChIKey: MDKMTCCUJSRQGW-UHFFFAOYSA-N
• XLogP: -2.77
• TPSA: 367.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.30
LogP ≤ 5	-2.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-(6-amino-8-bromopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of [[5-(6-amino-8-bromopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 5192836) is [[5-(6-amino-8-bromopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for [[5-(6-amino-8-bromopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for [[5-(6-amino-8-bromopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is NC(=O)c1ccc[n+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(n4c(Br)nc5c(N)ncnc54)C(OP(=O)(O)O)C3O)C(O)C2O)c1.

What is the InChIKey of [[5-(6-amino-8-bromopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is MDKMTCCUJSRQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN7O17P3/c22-21-27-11-16(23)25-7-26-18(11)29(21)20-15(45-47(34,35)36)13(31)10(44-20)6-42-49(39,40)46-48(37,38)41-5-9-12(30)14(32)19(43-9)28-3-1-2-8(4-28)17(24)33/h1-4,7,9-10,12-15,19-20,30-32H,5-6H2,(H7-,23,24,25,26,33,34,35,36,37,38,39,40).

What are the key properties of [[5-(6-amino-8-bromopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

[[5-(6-amino-8-bromopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 822.30 g/mol, XLogP of -2.77, 13 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(6-amino-8-bromopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 5192836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).