1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione

C12H13N5O2S — CID 1493334

IUPAC1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(NCc3cccs3)nc2n(C)c1=O
InChIInChI=1S/C12H13N5O2S/c1-16-9-8(10(18)17(2)12(16)19)14-11(15-9)13-6-7-4-3-5-20-7/h3-5H,6H2,1-2H3,(H2,13,14,15)
InChIKeyNXTGUIARUDAJOG-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.63
Rot. Bonds3

About 1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione

1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione (PubChem CID 1493334) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione
PubChem CID1493334
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(NCc3cccs3)nc2n(C)c1=O
InChIInChI=1S/C12H13N5O2S/c1-16-9-8(10(18)17(2)12(16)19)14-11(15-9)13-6-7-4-3-5-20-7/h3-5H,6H2,1-2H3,(H2,13,14,15)
InChIKeyNXTGUIARUDAJOG-UHFFFAOYSA-N
XLogP0.63
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione (CID 1493334) is 1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(NCc3cccs3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione?
The InChIKey is NXTGUIARUDAJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-16-9-8(10(18)17(2)12(16)19)14-11(15-9)13-6-7-4-3-5-20-7/h3-5H,6H2,1-2H3,(H2,13,14,15).
What are the key properties of 1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione?
1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione has a molecular weight of 291.34 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione is sourced from PubChem (CID 1493334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).