2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide

C18H21IN6O4S2 — CID 66562687

IUPAC2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide
SMILESCC(C)(C)NS(=O)(=O)CCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C18H21IN6O4S2/c1-18(2,3)24-31(26,27)5-4-25-16-14(15(20)21-8-22-16)23-17(25)30-13-7-12-11(6-10(13)19)28-9-29-12/h6-8,24H,4-5,9H2,1-3H3,(H2,20,21,22)
InChIKeyBVZDQXMRXILCQR-UHFFFAOYSA-N
MW576.44 g/mol
LogP2.61
Rot. Bonds6

About 2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide

2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide (PubChem CID 66562687) has the molecular formula C18H21IN6O4S2 and a molecular weight of 576.44 g/mol. Its IUPAC name is 2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide.

Molecular Properties

Compound Name2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide
PubChem CID66562687
Molecular FormulaC18H21IN6O4S2
Molecular Weight576.44 g/mol
Exact Mass576.01
IUPAC Name2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide
SMILESCC(C)(C)NS(=O)(=O)CCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C18H21IN6O4S2/c1-18(2,3)24-31(26,27)5-4-25-16-14(15(20)21-8-22-16)23-17(25)30-13-7-12-11(6-10(13)19)28-9-29-12/h6-8,24H,4-5,9H2,1-3H3,(H2,20,21,22)
InChIKeyBVZDQXMRXILCQR-UHFFFAOYSA-N
XLogP2.61
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide
CID 70855644
2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylethanesulfonamide
CID 167039860
3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propane-1-sulfonic acid
CID 91256640
3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylpropane-1-sulfonamide
CID 70855799
2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide
CID 70855794
4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide
CID 68653127
8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-pent-4-ynylpurin-6-amine
CID 11677337
6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexyl-tert-butylcarbamic acid
CID 175285876
(2S)-1-[4-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 126514198
8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(3-methylbutylamino)ethyl]purin-6-amine
CID 121353238
3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide
CID 70855810
N-[3-[6-amino-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide
CID 122534173

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide?
The IUPAC name of 2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide (CID 66562687) is 2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide.
What is the SMILES notation for 2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide?
The canonical SMILES for 2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide is CC(C)(C)NS(=O)(=O)CCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide?
The InChIKey is BVZDQXMRXILCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN6O4S2/c1-18(2,3)24-31(26,27)5-4-25-16-14(15(20)21-8-22-16)23-17(25)30-13-7-12-11(6-10(13)19)28-9-29-12/h6-8,24H,4-5,9H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide?
2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide has a molecular weight of 576.44 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide is sourced from PubChem (CID 66562687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).