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

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

N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 90072881) has the molecular formula C20H23IN6O2S2 and a molecular weight of 570.48 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]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name	N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID	90072881
Molecular Formula	C20H23IN6O2S2
Molecular Weight	570.48 g/mol
Exact Mass	570.04
IUPAC Name	N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILES	CC(C)(C)S(=O)NCCn1c(Sc2cc3c(cc2I)CCC3=O)nc2c(N)ncnc21
InChI	InChI=1S/C20H23IN6O2S2/c1-20(2,3)31(29)25-6-7-27-18-16(17(22)23-10-24-18)26-19(27)30-15-9-12-11(8-13(15)21)4-5-14(12)28/h8-10,25H,4-7H2,1-3H3,(H2,22,23,24)
InChIKey	GHAPXCCGALXKNC-UHFFFAOYSA-N
XLogP	3.35
TPSA	115.79 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.48
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

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]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 90072881) is N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide.

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]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=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]-2-methylpropane-2-sulfinamide?

The InChIKey is GHAPXCCGALXKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23IN6O2S2/c1-20(2,3)31(29)25-6-7-27-18-16(17(22)23-10-24-18)26-19(27)30-15-9-12-11(8-13(15)21)4-5-14(12)28/h8-10,25H,4-7H2,1-3H3,(H2,22,23,24).

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]-2-methylpropane-2-sulfinamide?

N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 570.48 g/mol, XLogP of 3.35, 6 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]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90072881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).