1-[2-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one

C17H25N3O5 — CID 165418526

IUPAC1-[2-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)c(=O)n1
InChIInChI=1S/C17H25N3O5/c1-11-7-12(2)20(16(24)18-11)9-15(23)19-5-3-17(4-6-19)8-13(21)14(22)10-25-17/h7,13-14,21-22H,3-6,8-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyYPOYYFNBRVGTPG-KGLIPLIRSA-N
MW351.40 g/mol
LogP-0.64
Rot. Bonds2

About 1-[2-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one

1-[2-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 165418526) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
PubChem CID165418526
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name1-[2-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)c(=O)n1
InChIInChI=1S/C17H25N3O5/c1-11-7-12(2)20(16(24)18-11)9-15(23)19-5-3-17(4-6-19)8-13(21)14(22)10-25-17/h7,13-14,21-22H,3-6,8-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyYPOYYFNBRVGTPG-KGLIPLIRSA-N
XLogP-0.64
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 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) is 1-[2-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[2-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[2-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CC(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)c(=O)n1.
What is the InChIKey of 1-[2-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is YPOYYFNBRVGTPG-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-11-7-12(2)20(16(24)18-11)9-15(23)19-5-3-17(4-6-19)8-13(21)14(22)10-25-17/h7,13-14,21-22H,3-6,8-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 1-[2-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
1-[2-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one has a molecular weight of 351.40 g/mol, XLogP of -0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 165418526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).