8-(1,1-dioxothiolan-3-yl)-7H-purin-6-amine

C9H11N5O2S — CID 114608252

IUPAC8-(1,1-dioxothiolan-3-yl)-7H-purin-6-amine
SMILESNc1ncnc2nc(C3CCS(=O)(=O)C3)[nH]c12
InChIInChI=1S/C9H11N5O2S/c10-7-6-9(12-4-11-7)14-8(13-6)5-1-2-17(15,16)3-5/h4-5H,1-3H2,(H3,10,11,12,13,14)
InChIKeySDWRMNRGAHXAFY-UHFFFAOYSA-N
MW253.29 g/mol
LogP-0.16
Rot. Bonds1

About 8-(1,1-dioxothiolan-3-yl)-7H-purin-6-amine

8-(1,1-dioxothiolan-3-yl)-7H-purin-6-amine (PubChem CID 114608252) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 8-(1,1-dioxothiolan-3-yl)-7H-purin-6-amine.

Molecular Properties

Compound Name8-(1,1-dioxothiolan-3-yl)-7H-purin-6-amine
PubChem CID114608252
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name8-(1,1-dioxothiolan-3-yl)-7H-purin-6-amine
SMILESNc1ncnc2nc(C3CCS(=O)(=O)C3)[nH]c12
InChIInChI=1S/C9H11N5O2S/c10-7-6-9(12-4-11-7)14-8(13-6)5-1-2-17(15,16)3-5/h4-5H,1-3H2,(H3,10,11,12,13,14)
InChIKeySDWRMNRGAHXAFY-UHFFFAOYSA-N
XLogP-0.16
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(thiolan-2-yl)-7H-purin-6-amine
CID 114608230
3-(5-bromo-1H-imidazol-2-yl)thiolane 1,1-dioxide
CID 117259132
3-(3H-imidazo[4,5-c]pyridin-2-yl)thiolane 1,1-dioxide
CID 64906009
8-(1,2,3,4-tetrahydroquinolin-4-yl)-7H-purin-6-amine
CID 114608057
[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]methanamine
CID 115037326
7H-purine-6,8-diamine;dihydrochloride
CID 45264504
8-fluoro-7H-purin-6-amine;phosphoric acid
CID 159830247
2-(1,1-dioxothiolan-3-yl)-4-phenyl-1H-pyrimidin-6-one
CID 136965600
8-cyclopentyl-7H-purine-6-carboxylic acid
CID 170765661
8-cyclohexyl-6-methyl-7H-purine
CID 20698028
8-(1,2,3,4-tetrahydroisoquinolin-4-yl)-7H-purin-6-amine
CID 114607890
3-[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]propan-1-amine
CID 115048088

Frequently Asked Questions

What is the IUPAC name of 8-(1,1-dioxothiolan-3-yl)-7H-purin-6-amine?
The IUPAC name of 8-(1,1-dioxothiolan-3-yl)-7H-purin-6-amine (CID 114608252) is 8-(1,1-dioxothiolan-3-yl)-7H-purin-6-amine.
What is the SMILES notation for 8-(1,1-dioxothiolan-3-yl)-7H-purin-6-amine?
The canonical SMILES for 8-(1,1-dioxothiolan-3-yl)-7H-purin-6-amine is Nc1ncnc2nc(C3CCS(=O)(=O)C3)[nH]c12.
What is the InChIKey of 8-(1,1-dioxothiolan-3-yl)-7H-purin-6-amine?
The InChIKey is SDWRMNRGAHXAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c10-7-6-9(12-4-11-7)14-8(13-6)5-1-2-17(15,16)3-5/h4-5H,1-3H2,(H3,10,11,12,13,14).
What are the key properties of 8-(1,1-dioxothiolan-3-yl)-7H-purin-6-amine?
8-(1,1-dioxothiolan-3-yl)-7H-purin-6-amine has a molecular weight of 253.29 g/mol, XLogP of -0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,1-dioxothiolan-3-yl)-7H-purin-6-amine is sourced from PubChem (CID 114608252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).