[[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-(7-oxophenoxazin-3-yl)oxyphosphoryl] hydrogen phosphate

C22H21N6O14P3 — CID 135626026

About [[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-(7-oxophenoxazin-3-yl)oxyphosphoryl] hydrogen phosphate

[[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-(7-oxophenoxazin-3-yl)oxyphosphoryl] hydrogen phosphate (PubChem CID 135626026) has the molecular formula C22H21N6O14P3 and a molecular weight of 686.36 g/mol. Its IUPAC name is [[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-(7-oxophenoxazin-3-yl)oxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-(7-oxophenoxazin-3-yl)oxyphosphoryl] hydrogen phosphate
• PubChem CID: 135626026
• Molecular Formula: C22H21N6O14P3
• Molecular Weight: 686.36 g/mol
• Exact Mass: 686.03
• IUPAC Name: [[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-(7-oxophenoxazin-3-yl)oxyphosphoryl] hydrogen phosphate
• SMILES: Nc1nc2c(ncn2C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc3ccc4nc5ccc(=O)cc-5oc4c3)O2)c(=O)[nH]1
• InChI: InChI=1S/C22H21N6O14P3/c23-22-26-20-19(21(30)27-22)24-10-28(20)18-6-3-13(38-18)9-37-43(31,32)41-45(35,36)42-44(33,34)40-12-2-5-15-17(8-12)39-16-7-11(29)1-4-14(16)25-15/h1-2,4-5,7-8,10,13,18H,3,6,9H2,(H,31,32)(H,33,34)(H,35,36)(H3,23,26,27,30)
• InChIKey: VSCMDGJEMORLMD-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 290.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.36
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-(7-oxophenoxazin-3-yl)oxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-(7-oxophenoxazin-3-yl)oxyphosphoryl] hydrogen phosphate (CID 135626026) is [[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-(7-oxophenoxazin-3-yl)oxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-(7-oxophenoxazin-3-yl)oxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-(7-oxophenoxazin-3-yl)oxyphosphoryl] hydrogen phosphate is Nc1nc2c(ncn2C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc3ccc4nc5ccc(=O)cc-5oc4c3)O2)c(=O)[nH]1.

What is the InChIKey of [[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-(7-oxophenoxazin-3-yl)oxyphosphoryl] hydrogen phosphate?

The InChIKey is VSCMDGJEMORLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N6O14P3/c23-22-26-20-19(21(30)27-22)24-10-28(20)18-6-3-13(38-18)9-37-43(31,32)41-45(35,36)42-44(33,34)40-12-2-5-15-17(8-12)39-16-7-11(29)1-4-14(16)25-15/h1-2,4-5,7-8,10,13,18H,3,6,9H2,(H,31,32)(H,33,34)(H,35,36)(H3,23,26,27,30).

What are the key properties of [[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-(7-oxophenoxazin-3-yl)oxyphosphoryl] hydrogen phosphate?

[[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-(7-oxophenoxazin-3-yl)oxyphosphoryl] hydrogen phosphate has a molecular weight of 686.36 g/mol, XLogP of 2.42, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-(7-oxophenoxazin-3-yl)oxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 135626026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).