6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine

C21H22N7O5S2- — CID 67115470

IUPAC6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCNCCNS(=O)[O-])OCO3)o1
InChIInChI=1S/C21H23N7O5S2/c1-12-2-3-14(33-12)13-8-15-16(32-11-31-15)9-17(13)34-21-27-18-19(22)24-10-25-20(18)28(21)7-6-23-4-5-26-35(29)30/h2-3,8-10,23,26H,4-7,11H2,1H3,(H,29,30)(H2,22,24,25)/p-1
InChIKeyVWNYJAFHRAEYDL-UHFFFAOYSA-M
MW516.59 g/mol
LogP1.83
Rot. Bonds10

About 6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine

6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine (PubChem CID 67115470) has the molecular formula C21H22N7O5S2- and a molecular weight of 516.59 g/mol. Its IUPAC name is 6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine.

Molecular Properties

Compound Name6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine
PubChem CID67115470
Molecular FormulaC21H22N7O5S2-
Molecular Weight516.59 g/mol
Exact Mass516.11
IUPAC Name6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCNCCNS(=O)[O-])OCO3)o1
InChIInChI=1S/C21H23N7O5S2/c1-12-2-3-14(33-12)13-8-15-16(32-11-31-15)9-17(13)34-21-27-18-19(22)24-10-25-20(18)28(21)7-6-23-4-5-26-35(29)30/h2-3,8-10,23,26H,4-7,11H2,1H3,(H,29,30)(H2,22,24,25)/p-1
InChIKeyVWNYJAFHRAEYDL-UHFFFAOYSA-M
XLogP1.83
TPSA165.41 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

8-[(6-Ethenyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 126605441
2-Fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 51347940
9-[3-(Tert-butylamino)propyl]-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
CID 51347941
9-(3-Aminopropyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
CID 51347942
2-Fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
CID 68162411
9-(2-Aminoethyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
CID 121362402
2-Fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(2-methylpropylamino)propyl]purin-6-amine
CID 142747779
1-[6-[4-Amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]ethanone
CID 25074286
8-[[6-(5-Methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 51347490
8-[[6-[5-(Aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 51347633
9-[2-(2,2-Dimethylpropylamino)ethyl]-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
CID 51347634
8-[[6-[5-(Aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine
CID 51347635

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine?
The IUPAC name of 6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine (CID 67115470) is 6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine.
What is the SMILES notation for 6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine?
The canonical SMILES for 6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine is Cc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCNCCNS(=O)[O-])OCO3)o1.
What is the InChIKey of 6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine?
The InChIKey is VWNYJAFHRAEYDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N7O5S2/c1-12-2-3-14(33-12)13-8-15-16(32-11-31-15)9-17(13)34-21-27-18-19(22)24-10-25-20(18)28(21)7-6-23-4-5-26-35(29)30/h2-3,8-10,23,26H,4-7,11H2,1H3,(H,29,30)(H2,22,24,25)/p-1.
What are the key properties of 6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine?
6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine has a molecular weight of 516.59 g/mol, XLogP of 1.83, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine is sourced from PubChem (CID 67115470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).