5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one;formic acid

C17H25N3O7 — CID 166598766

IUPAC5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one;formic acid
SMILESCc1ncc(C(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c(=O)[nH]1.O=CO
InChIInChI=1S/C16H23N3O5.CH2O2/c1-10-17-9-11(12(20)18-10)13(21)19-6-3-16(4-7-19)14(22)15(2,23)5-8-24-16;2-1-3/h9,14,22-23H,3-8H2,1-2H3,(H,17,18,20);1H,(H,2,3)/t14-,15+;/m0./s1
InChIKeyULVIMBGSCAPMSU-LDXVYITESA-N
MW383.40 g/mol
LogP-0.71
Rot. Bonds1

About 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one;formic acid

5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one;formic acid (PubChem CID 166598766) has the molecular formula C17H25N3O7 and a molecular weight of 383.40 g/mol. Its IUPAC name is 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one;formic acid.

Molecular Properties

Compound Name5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one;formic acid
PubChem CID166598766
Molecular FormulaC17H25N3O7
Molecular Weight383.40 g/mol
Exact Mass383.17
IUPAC Name5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one;formic acid
SMILESCc1ncc(C(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c(=O)[nH]1.O=CO
InChIInChI=1S/C16H23N3O5.CH2O2/c1-10-17-9-11(12(20)18-10)13(21)19-6-3-16(4-7-19)14(22)15(2,23)5-8-24-16;2-1-3/h9,14,22-23H,3-8H2,1-2H3,(H,17,18,20);1H,(H,2,3)/t14-,15+;/m0./s1
InChIKeyULVIMBGSCAPMSU-LDXVYITESA-N
XLogP-0.71
TPSA153.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one;formic acid with MolForge

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Related Compounds

2-cyclopropyl-5-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-4(3H)-pyrimidinone
CID 72937791
2-cyclopropyl-5-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one
CID 97155127
2-cyclopropyl-5-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one
CID 97155128
5-{[rel-(2R,4R)-4-hydroxy-2-isopropyl-1-oxa-9-azaspiro[5.5]undec-9-yl]carbonyl}-2-methyl-4(3H)-pyrimidinone
CID 154564767
5-{[rel-(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-9-yl]carbonyl}-2-methyl-4(3H)-pyrimidinone formate
CID 165418245

Frequently Asked Questions

What is the IUPAC name of 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one;formic acid?
The IUPAC name of 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one;formic acid (CID 166598766) is 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one;formic acid.
What is the SMILES notation for 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one;formic acid?
The canonical SMILES for 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one;formic acid is Cc1ncc(C(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c(=O)[nH]1.O=CO.
What is the InChIKey of 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one;formic acid?
The InChIKey is ULVIMBGSCAPMSU-LDXVYITESA-N. The full InChI is InChI=1S/C16H23N3O5.CH2O2/c1-10-17-9-11(12(20)18-10)13(21)19-6-3-16(4-7-19)14(22)15(2,23)5-8-24-16;2-1-3/h9,14,22-23H,3-8H2,1-2H3,(H,17,18,20);1H,(H,2,3)/t14-,15+;/m0./s1.
What are the key properties of 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one;formic acid?
5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one;formic acid has a molecular weight of 383.40 g/mol, XLogP of -0.71, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2-methyl-1H-pyrimidin-6-one;formic acid is sourced from PubChem (CID 166598766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).