(3S,4R)-9-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

C17H23N3O3S — CID 164697739

IUPAC(3S,4R)-9-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCc1sc2ncnc(N3CCC4(CC3)C[C@@H](O)[C@@H](O)CO4)c2c1C
InChIInChI=1S/C17H23N3O3S/c1-10-11(2)24-16-14(10)15(18-9-19-16)20-5-3-17(4-6-20)7-12(21)13(22)8-23-17/h9,12-13,21-22H,3-8H2,1-2H3/t12-,13+/m1/s1
InChIKeyNQEPGFLSUAGDFA-OLZOCXBDSA-N
MW349.46 g/mol
LogP1.79
Rot. Bonds1

About (3S,4R)-9-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

(3S,4R)-9-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (PubChem CID 164697739) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is (3S,4R)-9-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-9-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
PubChem CID164697739
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name(3S,4R)-9-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCc1sc2ncnc(N3CCC4(CC3)C[C@@H](O)[C@@H](O)CO4)c2c1C
InChIInChI=1S/C17H23N3O3S/c1-10-11(2)24-16-14(10)15(18-9-19-16)20-5-3-17(4-6-20)7-12(21)13(22)8-23-17/h9,12-13,21-22H,3-8H2,1-2H3/t12-,13+/m1/s1
InChIKeyNQEPGFLSUAGDFA-OLZOCXBDSA-N
XLogP1.79
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-9-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol with MolForge

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Related Compounds

4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 80673981
(1R,3R)-7-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
CID 97100876
4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 80670146
4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 1039191
4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 35475008
5,6-dimethyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 705854
(3S,4S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol
CID 50955338
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 9279863
4-(1,4-diazepan-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 18526382
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 62067433
5,6-dimethyl-4-(3-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 2973940
5,6-dimethyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 8566414

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-9-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The IUPAC name of (3S,4R)-9-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (CID 164697739) is (3S,4R)-9-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.
What is the SMILES notation for (3S,4R)-9-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The canonical SMILES for (3S,4R)-9-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is Cc1sc2ncnc(N3CCC4(CC3)C[C@@H](O)[C@@H](O)CO4)c2c1C.
What is the InChIKey of (3S,4R)-9-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The InChIKey is NQEPGFLSUAGDFA-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-10-11(2)24-16-14(10)15(18-9-19-16)20-5-3-17(4-6-20)7-12(21)13(22)8-23-17/h9,12-13,21-22H,3-8H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (3S,4R)-9-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
(3S,4R)-9-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol has a molecular weight of 349.46 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-9-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is sourced from PubChem (CID 164697739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).