N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide

C18H17IN6O2S — CID 90073092

IUPACN-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(Sc2cc3c(cc2I)CCC3=O)nc2c(N)ncnc21
InChIInChI=1S/C18H17IN6O2S/c1-9(26)21-4-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-11-10(6-12(14)19)2-3-13(11)27/h6-8H,2-5H2,1H3,(H,21,26)(H2,20,22,23)
InChIKeyCSOWVPSDFBNKJK-UHFFFAOYSA-N
MW508.35 g/mol
LogP2.43
Rot. Bonds5

About N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide

N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide (PubChem CID 90073092) has the molecular formula C18H17IN6O2S and a molecular weight of 508.35 g/mol. Its IUPAC name is N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide
PubChem CID90073092
Molecular FormulaC18H17IN6O2S
Molecular Weight508.35 g/mol
Exact Mass508.02
IUPAC NameN-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(Sc2cc3c(cc2I)CCC3=O)nc2c(N)ncnc21
InChIInChI=1S/C18H17IN6O2S/c1-9(26)21-4-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-11-10(6-12(14)19)2-3-13(11)27/h6-8H,2-5H2,1H3,(H,21,26)(H2,20,22,23)
InChIKeyCSOWVPSDFBNKJK-UHFFFAOYSA-N
XLogP2.43
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide?
The IUPAC name of N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide (CID 90073092) is N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide is CC(=O)NCCn1c(Sc2cc3c(cc2I)CCC3=O)nc2c(N)ncnc21.
What is the InChIKey of N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide?
The InChIKey is CSOWVPSDFBNKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN6O2S/c1-9(26)21-4-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-11-10(6-12(14)19)2-3-13(11)27/h6-8H,2-5H2,1H3,(H,21,26)(H2,20,22,23).
What are the key properties of N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide?
N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide has a molecular weight of 508.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide is sourced from PubChem (CID 90073092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).