8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-pent-4-ynylpurin-6-amine

C17H14IN5O2S — CID 11677337

IUPAC8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C17H14IN5O2S/c1-2-3-4-5-23-16-14(15(19)20-8-21-16)22-17(23)26-13-7-12-11(6-10(13)18)24-9-25-12/h1,6-8H,3-5,9H2,(H2,19,20,21)
InChIKeyQSNAITKZUCGADX-UHFFFAOYSA-N
MW479.30 g/mol
LogP3.31
Rot. Bonds5

About 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-pent-4-ynylpurin-6-amine

8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-pent-4-ynylpurin-6-amine (PubChem CID 11677337) has the molecular formula C17H14IN5O2S and a molecular weight of 479.30 g/mol. Its IUPAC name is 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-pent-4-ynylpurin-6-amine.

Molecular Properties

Compound Name8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-pent-4-ynylpurin-6-amine
PubChem CID11677337
Molecular FormulaC17H14IN5O2S
Molecular Weight479.30 g/mol
Exact Mass478.99
IUPAC Name8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C17H14IN5O2S/c1-2-3-4-5-23-16-14(15(19)20-8-21-16)22-17(23)26-13-7-12-11(6-10(13)18)24-9-25-12/h1,6-8H,3-5,9H2,(H2,19,20,21)
InChIKeyQSNAITKZUCGADX-UHFFFAOYSA-N
XLogP3.31
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide
CID 68653127
3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propane-1-sulfonic acid
CID 91256640
9-(3-aminopropyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
CID 87274785
6-[6-amino-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]hexanamide
CID 122667860
9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
CID 87274714
2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide
CID 66562687
7-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyheptanamide
CID 25070515
cyclopentyl (2S)-2-amino-4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanoate
CID 24956982
N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide
CID 121353087
6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexyl-tert-butylcarbamic acid
CID 175285876
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-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide
CID 90073357

Frequently Asked Questions

What is the IUPAC name of 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-pent-4-ynylpurin-6-amine?
The IUPAC name of 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-pent-4-ynylpurin-6-amine (CID 11677337) is 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-pent-4-ynylpurin-6-amine.
What is the SMILES notation for 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-pent-4-ynylpurin-6-amine?
The canonical SMILES for 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-pent-4-ynylpurin-6-amine is C#CCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-pent-4-ynylpurin-6-amine?
The InChIKey is QSNAITKZUCGADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN5O2S/c1-2-3-4-5-23-16-14(15(19)20-8-21-16)22-17(23)26-13-7-12-11(6-10(13)18)24-9-25-12/h1,6-8H,3-5,9H2,(H2,19,20,21).
What are the key properties of 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-pent-4-ynylpurin-6-amine?
8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-pent-4-ynylpurin-6-amine has a molecular weight of 479.30 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-pent-4-ynylpurin-6-amine is sourced from PubChem (CID 11677337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).