2-[5-[8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-(2-methoxyethoxymethyl)-6-oxopurin-9-yl]pentyl]isoindole-1,3-dione

C31H30IN5O7S — CID 68653053

IUPAC2-[5-[8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-(2-methoxyethoxymethyl)-6-oxopurin-9-yl]pentyl]isoindole-1,3-dione
SMILESCOCCOCn1cnc2c(nc(SC3=COC(c4ccccc4I)O3)n2CCCCCN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C31H30IN5O7S/c1-41-15-16-42-19-35-18-33-26-25(29(35)40)34-31(45-24-17-43-30(44-24)22-11-5-6-12-23(22)32)36(26)13-7-2-8-14-37-27(38)20-9-3-4-10-21(20)28(37)39/h3-6,9-12,17-18,30H,2,7-8,13-16,19H2,1H3
InChIKeyRJZJKHVDLCUCGK-UHFFFAOYSA-N
MW743.58 g/mol
LogP4.92
Rot. Bonds14

About 2-[5-[8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-(2-methoxyethoxymethyl)-6-oxopurin-9-yl]pentyl]isoindole-1,3-dione

2-[5-[8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-(2-methoxyethoxymethyl)-6-oxopurin-9-yl]pentyl]isoindole-1,3-dione (PubChem CID 68653053) has the molecular formula C31H30IN5O7S and a molecular weight of 743.58 g/mol. Its IUPAC name is 2-[5-[8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-(2-methoxyethoxymethyl)-6-oxopurin-9-yl]pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-(2-methoxyethoxymethyl)-6-oxopurin-9-yl]pentyl]isoindole-1,3-dione
PubChem CID68653053
Molecular FormulaC31H30IN5O7S
Molecular Weight743.58 g/mol
Exact Mass743.09
IUPAC Name2-[5-[8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-(2-methoxyethoxymethyl)-6-oxopurin-9-yl]pentyl]isoindole-1,3-dione
SMILESCOCCOCn1cnc2c(nc(SC3=COC(c4ccccc4I)O3)n2CCCCCN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C31H30IN5O7S/c1-41-15-16-42-19-35-18-33-26-25(29(35)40)34-31(45-24-17-43-30(44-24)22-11-5-6-12-23(22)32)36(26)13-7-2-8-14-37-27(38)20-9-3-4-10-21(20)28(37)39/h3-6,9-12,17-18,30H,2,7-8,13-16,19H2,1H3
InChIKeyRJZJKHVDLCUCGK-UHFFFAOYSA-N
XLogP4.92
TPSA127.01 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.58
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-(2-methoxyethoxymethyl)-6-oxopurin-9-yl]pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-[8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-(2-methoxyethoxymethyl)-6-oxopurin-9-yl]pentyl]isoindole-1,3-dione (CID 68653053) is 2-[5-[8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-(2-methoxyethoxymethyl)-6-oxopurin-9-yl]pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-[8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-(2-methoxyethoxymethyl)-6-oxopurin-9-yl]pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-[8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-(2-methoxyethoxymethyl)-6-oxopurin-9-yl]pentyl]isoindole-1,3-dione is COCCOCn1cnc2c(nc(SC3=COC(c4ccccc4I)O3)n2CCCCCN2C(=O)c3ccccc3C2=O)c1=O.
What is the InChIKey of 2-[5-[8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-(2-methoxyethoxymethyl)-6-oxopurin-9-yl]pentyl]isoindole-1,3-dione?
The InChIKey is RJZJKHVDLCUCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30IN5O7S/c1-41-15-16-42-19-35-18-33-26-25(29(35)40)34-31(45-24-17-43-30(44-24)22-11-5-6-12-23(22)32)36(26)13-7-2-8-14-37-27(38)20-9-3-4-10-21(20)28(37)39/h3-6,9-12,17-18,30H,2,7-8,13-16,19H2,1H3.
What are the key properties of 2-[5-[8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-(2-methoxyethoxymethyl)-6-oxopurin-9-yl]pentyl]isoindole-1,3-dione?
2-[5-[8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-(2-methoxyethoxymethyl)-6-oxopurin-9-yl]pentyl]isoindole-1,3-dione has a molecular weight of 743.58 g/mol, XLogP of 4.92, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-(2-methoxyethoxymethyl)-6-oxopurin-9-yl]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 68653053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).