3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide

C20H19IN6O3S — CID 90072756

IUPAC3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide
SMILESNc1ncnc2c1nc(SC1=COC(c3ccccc3I)O1)n2CCC(=O)NC1CC1
InChIInChI=1S/C20H19IN6O3S/c21-13-4-2-1-3-12(13)19-29-9-15(30-19)31-20-26-16-17(22)23-10-24-18(16)27(20)8-7-14(28)25-11-5-6-11/h1-4,9-11,19H,5-8H2,(H,25,28)(H2,22,23,24)
InChIKeyTZXCWZCYLRNWCJ-UHFFFAOYSA-N
MW550.38 g/mol
LogP3.32
Rot. Bonds7

About 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide

3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide (PubChem CID 90072756) has the molecular formula C20H19IN6O3S and a molecular weight of 550.38 g/mol. Its IUPAC name is 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide
PubChem CID90072756
Molecular FormulaC20H19IN6O3S
Molecular Weight550.38 g/mol
Exact Mass550.03
IUPAC Name3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide
SMILESNc1ncnc2c1nc(SC1=COC(c3ccccc3I)O1)n2CCC(=O)NC1CC1
InChIInChI=1S/C20H19IN6O3S/c21-13-4-2-1-3-12(13)19-29-9-15(30-19)31-20-26-16-17(22)23-10-24-18(16)27(20)8-7-14(28)25-11-5-6-11/h1-4,9-11,19H,5-8H2,(H,25,28)(H2,22,23,24)
InChIKeyTZXCWZCYLRNWCJ-UHFFFAOYSA-N
XLogP3.32
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide?
The IUPAC name of 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide (CID 90072756) is 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide?
The canonical SMILES for 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide is Nc1ncnc2c1nc(SC1=COC(c3ccccc3I)O1)n2CCC(=O)NC1CC1.
What is the InChIKey of 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide?
The InChIKey is TZXCWZCYLRNWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IN6O3S/c21-13-4-2-1-3-12(13)19-29-9-15(30-19)31-20-26-16-17(22)23-10-24-18(16)27(20)8-7-14(28)25-11-5-6-11/h1-4,9-11,19H,5-8H2,(H,25,28)(H2,22,23,24).
What are the key properties of 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide?
3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide has a molecular weight of 550.38 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 90072756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).