[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate

C17H20ClN6O15P3 — CID 172873717

About [5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate

[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate (PubChem CID 172873717) has the molecular formula C17H20ClN6O15P3 and a molecular weight of 676.75 g/mol. Its IUPAC name is [5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate.

Molecular Properties

• Compound Name: [5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate
• PubChem CID: 172873717
• Molecular Formula: C17H20ClN6O15P3
• Molecular Weight: 676.75 g/mol
• Exact Mass: 675.99
• IUPAC Name: [5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate
• SMILES: Nc1nc2c(ncn2C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(OC(=O)c3cc(Cl)ccc3N)C2O)c(=O)[nH]1
• InChI: InChI=1S/C17H20ClN6O15P3/c18-6-1-2-8(19)7(3-6)16(27)37-12-9(4-35-41(31,32)39-42(33,34)38-40(28,29)30)36-15(11(12)25)24-5-21-10-13(24)22-17(20)23-14(10)26/h1-3,5,9,11-12,15,25H,4,19H2,(H,31,32)(H,33,34)(H2,28,29,30)(H3,20,22,23,26)
• InChIKey: LESYHJWHOHXQGC-UHFFFAOYSA-N
• XLogP: -0.24
• TPSA: 331.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.75
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate?

The IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate (CID 172873717) is [5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate.

What is the SMILES notation for [5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate?

The canonical SMILES for [5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate is Nc1nc2c(ncn2C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(OC(=O)c3cc(Cl)ccc3N)C2O)c(=O)[nH]1.

What is the InChIKey of [5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate?

The InChIKey is LESYHJWHOHXQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN6O15P3/c18-6-1-2-8(19)7(3-6)16(27)37-12-9(4-35-41(31,32)39-42(33,34)38-40(28,29)30)36-15(11(12)25)24-5-21-10-13(24)22-17(20)23-14(10)26/h1-3,5,9,11-12,15,25H,4,19H2,(H,31,32)(H,33,34)(H2,28,29,30)(H3,20,22,23,26).

What are the key properties of [5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate?

[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate has a molecular weight of 676.75 g/mol, XLogP of -0.24, 10 rotatable bonds, 8 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)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate is sourced from PubChem (CID 172873717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).