[[6-ethoxy-9-[5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-naphthalen-1-yloxyphosphanyl]oxymethyl]-3-methyloxolan-2-yl]purin-2-yl]amino]thallium

C27H32N6O6PTl — CID 144654243

About [[6-ethoxy-9-[5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-naphthalen-1-yloxyphosphanyl]oxymethyl]-3-methyloxolan-2-yl]purin-2-yl]amino]thallium

[[6-ethoxy-9-[5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-naphthalen-1-yloxyphosphanyl]oxymethyl]-3-methyloxolan-2-yl]purin-2-yl]amino]thallium (PubChem CID 144654243) has the molecular formula C27H32N6O6PTl and a molecular weight of 771.95 g/mol. Its IUPAC name is [[6-ethoxy-9-[5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-naphthalen-1-yloxyphosphanyl]oxymethyl]-3-methyloxolan-2-yl]purin-2-yl]amino]thallium.

Molecular Properties

• Compound Name: [[6-ethoxy-9-[5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-naphthalen-1-yloxyphosphanyl]oxymethyl]-3-methyloxolan-2-yl]purin-2-yl]amino]thallium
• PubChem CID: 144654243
• Molecular Formula: C27H32N6O6PTl
• Molecular Weight: 771.95 g/mol
• Exact Mass: 772.19
• IUPAC Name: [[6-ethoxy-9-[5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-naphthalen-1-yloxyphosphanyl]oxymethyl]-3-methyloxolan-2-yl]purin-2-yl]amino]thallium
• SMILES: CCOc1nc(N[Tl])nc2c1ncn2C1OC(COP(NC(C)C(=O)OC)Oc2cccc3ccccc23)CC1C
• InChI: InChI=1S/C27H32N6O6P.Tl/c1-5-36-24-22-23(30-27(28)31-24)33(15-29-22)25-16(2)13-19(38-25)14-37-40(32-17(3)26(34)35-4)39-21-12-8-10-18-9-6-7-11-20(18)21;/h6-12,15-17,19,25,32H,5,13-14H2,1-4H3,(H-,28,30,31);/q-1;+1
• InChIKey: RYUWKWLTKJAWTC-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.95
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[6-ethoxy-9-[5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-naphthalen-1-yloxyphosphanyl]oxymethyl]-3-methyloxolan-2-yl]purin-2-yl]amino]thallium?

The IUPAC name of [[6-ethoxy-9-[5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-naphthalen-1-yloxyphosphanyl]oxymethyl]-3-methyloxolan-2-yl]purin-2-yl]amino]thallium (CID 144654243) is [[6-ethoxy-9-[5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-naphthalen-1-yloxyphosphanyl]oxymethyl]-3-methyloxolan-2-yl]purin-2-yl]amino]thallium.

What is the SMILES notation for [[6-ethoxy-9-[5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-naphthalen-1-yloxyphosphanyl]oxymethyl]-3-methyloxolan-2-yl]purin-2-yl]amino]thallium?

The canonical SMILES for [[6-ethoxy-9-[5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-naphthalen-1-yloxyphosphanyl]oxymethyl]-3-methyloxolan-2-yl]purin-2-yl]amino]thallium is CCOc1nc(N[Tl])nc2c1ncn2C1OC(COP(NC(C)C(=O)OC)Oc2cccc3ccccc23)CC1C.

What is the InChIKey of [[6-ethoxy-9-[5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-naphthalen-1-yloxyphosphanyl]oxymethyl]-3-methyloxolan-2-yl]purin-2-yl]amino]thallium?

The InChIKey is RYUWKWLTKJAWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O6P.Tl/c1-5-36-24-22-23(30-27(28)31-24)33(15-29-22)25-16(2)13-19(38-25)14-37-40(32-17(3)26(34)35-4)39-21-12-8-10-18-9-6-7-11-20(18)21;/h6-12,15-17,19,25,32H,5,13-14H2,1-4H3,(H-,28,30,31);/q-1;+1.

What are the key properties of [[6-ethoxy-9-[5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-naphthalen-1-yloxyphosphanyl]oxymethyl]-3-methyloxolan-2-yl]purin-2-yl]amino]thallium?

[[6-ethoxy-9-[5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-naphthalen-1-yloxyphosphanyl]oxymethyl]-3-methyloxolan-2-yl]purin-2-yl]amino]thallium has a molecular weight of 771.95 g/mol, XLogP of 4.27, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[6-ethoxy-9-[5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-naphthalen-1-yloxyphosphanyl]oxymethyl]-3-methyloxolan-2-yl]purin-2-yl]amino]thallium is sourced from PubChem (CID 144654243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).