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

C16H25N3O3 — CID 163311455

IUPAC(3S,4R)-9-(4,5,6-trimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCc1nc(N2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)nc(C)c1C
InChIInChI=1S/C16H25N3O3/c1-10-11(2)17-15(18-12(10)3)19-6-4-16(5-7-19)8-13(20)14(21)9-22-16/h13-14,20-21H,4-9H2,1-3H3/t13-,14+/m1/s1
InChIKeyURJLVMSVIHEJDS-KGLIPLIRSA-N
MW307.39 g/mol
LogP0.88
Rot. Bonds1

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

(3S,4R)-9-(4,5,6-trimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (PubChem CID 163311455) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3S,4R)-9-(4,5,6-trimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-9-(4,5,6-trimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
PubChem CID163311455
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(3S,4R)-9-(4,5,6-trimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCc1nc(N2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)nc(C)c1C
InChIInChI=1S/C16H25N3O3/c1-10-11(2)17-15(18-12(10)3)19-6-4-16(5-7-19)8-13(20)14(21)9-22-16/h13-14,20-21H,4-9H2,1-3H3/t13-,14+/m1/s1
InChIKeyURJLVMSVIHEJDS-KGLIPLIRSA-N
XLogP0.88
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-9-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164697739
(4S,5S)-9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 165420578
(3S,4R)-9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 165418440
(3R,4S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-methylpiperidine-3,4-diol
CID 133122173
1-[2-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 165418526
(3S,4R)-9-[2-amino-6-(2-hydroxyethylamino)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 163315394
(2R,4R)-2-tert-butyl-9-(4,5-dimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 155495470
1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone
CID 163309558
1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 163310112
[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-fluoro-2-methylphenyl)methanone
CID 163316302
9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane
CID 135112086
(3S,4R)-9-[(6-methoxynaphthalen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 165417755

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-9-(4,5,6-trimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The IUPAC name of (3S,4R)-9-(4,5,6-trimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (CID 163311455) is (3S,4R)-9-(4,5,6-trimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.
What is the SMILES notation for (3S,4R)-9-(4,5,6-trimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The canonical SMILES for (3S,4R)-9-(4,5,6-trimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is Cc1nc(N2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)nc(C)c1C.
What is the InChIKey of (3S,4R)-9-(4,5,6-trimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The InChIKey is URJLVMSVIHEJDS-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-10-11(2)17-15(18-12(10)3)19-6-4-16(5-7-19)8-13(20)14(21)9-22-16/h13-14,20-21H,4-9H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (3S,4R)-9-(4,5,6-trimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
(3S,4R)-9-(4,5,6-trimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol has a molecular weight of 307.39 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-9-(4,5,6-trimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is sourced from PubChem (CID 163311455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).