6-N-(1,1-dioxothiolan-3-yl)-6-N,8,9-trimethylpurine-2,6-diamine

C12H18N6O2S — CID 56730240

IUPAC6-N-(1,1-dioxothiolan-3-yl)-6-N,8,9-trimethylpurine-2,6-diamine
SMILESCc1nc2c(N(C)C3CCS(=O)(=O)C3)nc(N)nc2n1C
InChIInChI=1S/C12H18N6O2S/c1-7-14-9-10(17(7)2)15-12(13)16-11(9)18(3)8-4-5-21(19,20)6-8/h8H,4-6H2,1-3H3,(H2,13,15,16)
InChIKeyFMKNIFFFKRVRPV-UHFFFAOYSA-N
MW310.38 g/mol
LogP-0.12
Rot. Bonds2

About 6-N-(1,1-dioxothiolan-3-yl)-6-N,8,9-trimethylpurine-2,6-diamine

6-N-(1,1-dioxothiolan-3-yl)-6-N,8,9-trimethylpurine-2,6-diamine (PubChem CID 56730240) has the molecular formula C12H18N6O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 6-N-(1,1-dioxothiolan-3-yl)-6-N,8,9-trimethylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1,1-dioxothiolan-3-yl)-6-N,8,9-trimethylpurine-2,6-diamine
PubChem CID56730240
Molecular FormulaC12H18N6O2S
Molecular Weight310.38 g/mol
Exact Mass310.12
IUPAC Name6-N-(1,1-dioxothiolan-3-yl)-6-N,8,9-trimethylpurine-2,6-diamine
SMILESCc1nc2c(N(C)C3CCS(=O)(=O)C3)nc(N)nc2n1C
InChIInChI=1S/C12H18N6O2S/c1-7-14-9-10(17(7)2)15-12(13)16-11(9)18(3)8-4-5-21(19,20)6-8/h8H,4-6H2,1-3H3,(H2,13,15,16)
InChIKeyFMKNIFFFKRVRPV-UHFFFAOYSA-N
XLogP-0.12
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-4-N-methylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103325263
4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-4-N,5-dimethylpyrimidine-4,6-diamine
CID 80994011
4-N-(1,1-dioxothiolan-3-yl)-6-ethyl-4-N-methylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103325260
4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinyl-4-N-methylpyrimidine-2,4-diamine
CID 80898949
2-N-(1,1-dioxothiolan-3-yl)-6-methoxy-2-N-methylpyridine-2,3-diamine
CID 115320464
2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyridine-2,3-diamine
CID 43648521
4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80789505
N-(1,1-dioxothiolan-3-yl)-N,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 110874973
3-[(1,1-dioxothiolan-3-yl)-methylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61098646
4-chloro-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-5-carbaldehyde
CID 80732854
2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine
CID 112921910
1-N-(1,1-dioxothiolan-3-yl)-1-N,4-dimethylbenzene-1,2-diamine
CID 43648562

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,1-dioxothiolan-3-yl)-6-N,8,9-trimethylpurine-2,6-diamine?
The IUPAC name of 6-N-(1,1-dioxothiolan-3-yl)-6-N,8,9-trimethylpurine-2,6-diamine (CID 56730240) is 6-N-(1,1-dioxothiolan-3-yl)-6-N,8,9-trimethylpurine-2,6-diamine.
What is the SMILES notation for 6-N-(1,1-dioxothiolan-3-yl)-6-N,8,9-trimethylpurine-2,6-diamine?
The canonical SMILES for 6-N-(1,1-dioxothiolan-3-yl)-6-N,8,9-trimethylpurine-2,6-diamine is Cc1nc2c(N(C)C3CCS(=O)(=O)C3)nc(N)nc2n1C.
What is the InChIKey of 6-N-(1,1-dioxothiolan-3-yl)-6-N,8,9-trimethylpurine-2,6-diamine?
The InChIKey is FMKNIFFFKRVRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2S/c1-7-14-9-10(17(7)2)15-12(13)16-11(9)18(3)8-4-5-21(19,20)6-8/h8H,4-6H2,1-3H3,(H2,13,15,16).
What are the key properties of 6-N-(1,1-dioxothiolan-3-yl)-6-N,8,9-trimethylpurine-2,6-diamine?
6-N-(1,1-dioxothiolan-3-yl)-6-N,8,9-trimethylpurine-2,6-diamine has a molecular weight of 310.38 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,1-dioxothiolan-3-yl)-6-N,8,9-trimethylpurine-2,6-diamine is sourced from PubChem (CID 56730240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).