[2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate

C26H28N5O10P — CID 24779748

About [2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate

[2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate (PubChem CID 24779748) has the molecular formula C26H28N5O10P and a molecular weight of 601.51 g/mol. Its IUPAC name is [2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate.

Molecular Properties

• Compound Name: [2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate
• PubChem CID: 24779748
• Molecular Formula: C26H28N5O10P
• Molecular Weight: 601.51 g/mol
• Exact Mass: 601.16
• IUPAC Name: [2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate
• SMILES: Nc1ncnc2c1ncn2CCOCP(=O)(OCOC(=O)OCc1ccccc1)OCOC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H28N5O10P/c27-23-22-24(29-15-28-23)31(16-30-22)11-12-35-19-42(34,40-17-38-25(32)36-13-20-7-3-1-4-8-20)41-18-39-26(33)37-14-21-9-5-2-6-10-21/h1-10,15-16H,11-14,17-19H2,(H2,27,28,29)
• InChIKey: ALTLGJKPEBYNFG-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 185.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.51
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate?

The IUPAC name of [2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate (CID 24779748) is [2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate.

What is the SMILES notation for [2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate?

The canonical SMILES for [2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate is Nc1ncnc2c1ncn2CCOCP(=O)(OCOC(=O)OCc1ccccc1)OCOC(=O)OCc1ccccc1.

What is the InChIKey of [2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate?

The InChIKey is ALTLGJKPEBYNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N5O10P/c27-23-22-24(29-15-28-23)31(16-30-22)11-12-35-19-42(34,40-17-38-25(32)36-13-20-7-3-1-4-8-20)41-18-39-26(33)37-14-21-9-5-2-6-10-21/h1-10,15-16H,11-14,17-19H2,(H2,27,28,29).

What are the key properties of [2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate?

[2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate has a molecular weight of 601.51 g/mol, XLogP of 4.23, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate is sourced from PubChem (CID 24779748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).