[[5-[2-chloro-6-[3-ethyl-3-(2-methoxyethyl)-2H-indol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C24H32ClN5O10P2 — CID 163377622

About [[5-[2-chloro-6-[3-ethyl-3-(2-methoxyethyl)-2H-indol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[5-[2-chloro-6-[3-ethyl-3-(2-methoxyethyl)-2H-indol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 163377622) has the molecular formula C24H32ClN5O10P2 and a molecular weight of 647.95 g/mol. Its IUPAC name is [[5-[2-chloro-6-[3-ethyl-3-(2-methoxyethyl)-2H-indol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[5-[2-chloro-6-[3-ethyl-3-(2-methoxyethyl)-2H-indol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 163377622
• Molecular Formula: C24H32ClN5O10P2
• Molecular Weight: 647.95 g/mol
• Exact Mass: 647.13
• IUPAC Name: [[5-[2-chloro-6-[3-ethyl-3-(2-methoxyethyl)-2H-indol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: CCC1(CCOC)CN(c2nc(Cl)nc3c2ncn3C2OC(COP(=O)(O)CP(=O)(O)O)C(O)C2O)c2ccccc21
• InChI: InChI=1S/C24H32ClN5O10P2/c1-3-24(8-9-38-2)11-29(15-7-5-4-6-14(15)24)20-17-21(28-23(25)27-20)30(12-26-17)22-19(32)18(31)16(40-22)10-39-42(36,37)13-41(33,34)35/h4-7,12,16,18-19,22,31-32H,3,8-11,13H2,1-2H3,(H,36,37)(H2,33,34,35)
• InChIKey: CQQPBLZYUXYJMW-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 209.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.95
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	5
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 [[5-[2-chloro-6-[3-ethyl-3-(2-methoxyethyl)-2H-indol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[5-[2-chloro-6-[3-ethyl-3-(2-methoxyethyl)-2H-indol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 163377622) is [[5-[2-chloro-6-[3-ethyl-3-(2-methoxyethyl)-2H-indol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[5-[2-chloro-6-[3-ethyl-3-(2-methoxyethyl)-2H-indol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[5-[2-chloro-6-[3-ethyl-3-(2-methoxyethyl)-2H-indol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CCC1(CCOC)CN(c2nc(Cl)nc3c2ncn3C2OC(COP(=O)(O)CP(=O)(O)O)C(O)C2O)c2ccccc21.

What is the InChIKey of [[5-[2-chloro-6-[3-ethyl-3-(2-methoxyethyl)-2H-indol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is CQQPBLZYUXYJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O10P2/c1-3-24(8-9-38-2)11-29(15-7-5-4-6-14(15)24)20-17-21(28-23(25)27-20)30(12-26-17)22-19(32)18(31)16(40-22)10-39-42(36,37)13-41(33,34)35/h4-7,12,16,18-19,22,31-32H,3,8-11,13H2,1-2H3,(H,36,37)(H2,33,34,35).

What are the key properties of [[5-[2-chloro-6-[3-ethyl-3-(2-methoxyethyl)-2H-indol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[5-[2-chloro-6-[3-ethyl-3-(2-methoxyethyl)-2H-indol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 647.95 g/mol, XLogP of 2.27, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[2-chloro-6-[3-ethyl-3-(2-methoxyethyl)-2H-indol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 163377622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).