4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2-methyl-1H-pyrimidin-6-one

C15H23N3O4 — CID 164697787

IUPAC4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CN2CCC3(CC2)OCC[C@H](O)[C@@H]3O)cc(=O)[nH]1
InChIInChI=1S/C15H23N3O4/c1-10-16-11(8-13(20)17-10)9-18-5-3-15(4-6-18)14(21)12(19)2-7-22-15/h8,12,14,19,21H,2-7,9H2,1H3,(H,16,17,20)/t12-,14-/m0/s1
InChIKeyZZYVBFULYBRYLU-JSGCOSHPSA-N
MW309.37 g/mol
LogP-0.44
Rot. Bonds2

About 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2-methyl-1H-pyrimidin-6-one

4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 164697787) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID164697787
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CN2CCC3(CC2)OCC[C@H](O)[C@@H]3O)cc(=O)[nH]1
InChIInChI=1S/C15H23N3O4/c1-10-16-11(8-13(20)17-10)9-18-5-3-15(4-6-18)14(21)12(19)2-7-22-15/h8,12,14,19,21H,2-7,9H2,1H3,(H,16,17,20)/t12-,14-/m0/s1
InChIKeyZZYVBFULYBRYLU-JSGCOSHPSA-N
XLogP-0.44
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2-methyl-1H-pyrimidin-6-one (CID 164697787) is 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(CN2CCC3(CC2)OCC[C@H](O)[C@@H]3O)cc(=O)[nH]1.
What is the InChIKey of 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is ZZYVBFULYBRYLU-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-10-16-11(8-13(20)17-10)9-18-5-3-15(4-6-18)14(21)12(19)2-7-22-15/h8,12,14,19,21H,2-7,9H2,1H3,(H,16,17,20)/t12-,14-/m0/s1.
What are the key properties of 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 309.37 g/mol, XLogP of -0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 164697787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).