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

C12H18N5O15P3 — CID 170421052

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

[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate (PubChem CID 170421052) has the molecular formula C12H18N5O15P3 and a molecular weight of 565.22 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
• PubChem CID: 170421052
• Molecular Formula: C12H18N5O15P3
• Molecular Weight: 565.22 g/mol
• Exact Mass: 565.00
• IUPAC Name: [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
• SMILES: CC(=O)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C12H18N5O15P3/c1-4(18)29-8-7(19)5(2-28-34(24,25)32-35(26,27)31-33(21,22)23)30-11(8)17-3-14-6-9(17)15-12(13)16-10(6)20/h3,5,7-8,11,19H,2H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H3,13,15,16,20)
• InChIKey: SJZPTKMEDCVFCF-UHFFFAOYSA-N
• XLogP: -1.76
• TPSA: 305.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	565.22
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate (CID 170421052) is [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate.

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

The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate is CC(=O)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(=O)[nH]c(N)nc21.

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

The InChIKey is SJZPTKMEDCVFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N5O15P3/c1-4(18)29-8-7(19)5(2-28-34(24,25)32-35(26,27)31-33(21,22)23)30-11(8)17-3-14-6-9(17)15-12(13)16-10(6)20/h3,5,7-8,11,19H,2H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H3,13,15,16,20).

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

[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate has a molecular weight of 565.22 g/mol, XLogP of -1.76, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 170421052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).