[(3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate

C19H25N6O13P3 — CID 174116450

About [(3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate

[(3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate (PubChem CID 174116450) has the molecular formula C19H25N6O13P3 and a molecular weight of 638.36 g/mol. Its IUPAC name is [(3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate.

Molecular Properties

• Compound Name: [(3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate
• PubChem CID: 174116450
• Molecular Formula: C19H25N6O13P3
• Molecular Weight: 638.36 g/mol
• Exact Mass: 638.07
• IUPAC Name: [(3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate
• SMILES: CC(N)c1ccccc1C(=O)O[C@@H]1C[C@H](n2cnc3c(N)ncnc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C19H25N6O13P3/c1-10(20)11-4-2-3-5-12(11)19(26)36-13-6-15(25-9-24-16-17(21)22-8-23-18(16)25)35-14(13)7-34-40(30,31)38-41(32,33)37-39(27,28)29/h2-5,8-10,13-15H,6-7,20H2,1H3,(H,30,31)(H,32,33)(H2,21,22,23)(H2,27,28,29)/t10?,13-,14?,15-/m1/s1
• InChIKey: QDLGTFCAWXKDKZ-GLEOKFKPSA-N
• XLogP: 1.28
• TPSA: 290.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.36
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	6
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 [(3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate?

The IUPAC name of [(3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate (CID 174116450) is [(3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate.

What is the SMILES notation for [(3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate?

The canonical SMILES for [(3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate is CC(N)c1ccccc1C(=O)O[C@@H]1C[C@H](n2cnc3c(N)ncnc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [(3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate?

The InChIKey is QDLGTFCAWXKDKZ-GLEOKFKPSA-N. The full InChI is InChI=1S/C19H25N6O13P3/c1-10(20)11-4-2-3-5-12(11)19(26)36-13-6-15(25-9-24-16-17(21)22-8-23-18(16)25)35-14(13)7-34-40(30,31)38-41(32,33)37-39(27,28)29/h2-5,8-10,13-15H,6-7,20H2,1H3,(H,30,31)(H,32,33)(H2,21,22,23)(H2,27,28,29)/t10?,13-,14?,15-/m1/s1.

What are the key properties of [(3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate?

[(3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate has a molecular weight of 638.36 g/mol, XLogP of 1.28, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate is sourced from PubChem (CID 174116450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).