(3S,4S)-4-methyl-9-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

C17H23N3O3S — CID 135108995

IUPAC(3S,4S)-4-methyl-9-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCc1csc2c(N3CCC4(CC3)C[C@](C)(O)[C@@H](O)CO4)ncnc12
InChIInChI=1S/C17H23N3O3S/c1-11-8-24-14-13(11)18-10-19-15(14)20-5-3-17(4-6-20)9-16(2,22)12(21)7-23-17/h8,10,12,21-22H,3-7,9H2,1-2H3/t12-,16-/m0/s1
InChIKeyRAAFJGLOTXACSP-LRDDRELGSA-N
MW349.46 g/mol
LogP1.87
Rot. Bonds1

About (3S,4S)-4-methyl-9-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

(3S,4S)-4-methyl-9-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (PubChem CID 135108995) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is (3S,4S)-4-methyl-9-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-4-methyl-9-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
PubChem CID135108995
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name(3S,4S)-4-methyl-9-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCc1csc2c(N3CCC4(CC3)C[C@](C)(O)[C@@H](O)CO4)ncnc12
InChIInChI=1S/C17H23N3O3S/c1-11-8-24-14-13(11)18-10-19-15(14)20-5-3-17(4-6-20)9-16(2,22)12(21)7-23-17/h8,10,12,21-22H,3-7,9H2,1-2H3/t12-,16-/m0/s1
InChIKeyRAAFJGLOTXACSP-LRDDRELGSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-4-methyl-9-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol with MolForge

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Related Compounds

1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-ol
CID 102687010
1-(7-methylthieno[3,2-d]pyrimidin-4-yl)azetidin-3-ol
CID 102687027
(3R,4R)-4-(hydroxymethyl)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-ol
CID 56898903
[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)azetidin-3-yl]methanol
CID 102687035
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 165421120
4-ethyl-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 102685971
(2S,6R)-2,6-dimethyl-4-(7-methylthieno[3,2-d]pyrimidin-4-yl)morpholine
CID 6923426
2-[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethanol
CID 102687009
(3S,4S)-4-methyl-9-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164688984
N,N-dimethyl-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 171691257
N-methyl-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)azetidin-3-amine
CID 172894816
(3S,4S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164689559

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-9-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The IUPAC name of (3S,4S)-4-methyl-9-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (CID 135108995) is (3S,4S)-4-methyl-9-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.
What is the SMILES notation for (3S,4S)-4-methyl-9-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The canonical SMILES for (3S,4S)-4-methyl-9-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is Cc1csc2c(N3CCC4(CC3)C[C@](C)(O)[C@@H](O)CO4)ncnc12.
What is the InChIKey of (3S,4S)-4-methyl-9-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The InChIKey is RAAFJGLOTXACSP-LRDDRELGSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-11-8-24-14-13(11)18-10-19-15(14)20-5-3-17(4-6-20)9-16(2,22)12(21)7-23-17/h8,10,12,21-22H,3-7,9H2,1-2H3/t12-,16-/m0/s1.
What are the key properties of (3S,4S)-4-methyl-9-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
(3S,4S)-4-methyl-9-(7-methylthieno[3,2-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 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-9-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is sourced from PubChem (CID 135108995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).