5-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylpyrimidine-2,4-dione

C16H23N3O6 — CID 166622397

IUPAC5-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylpyrimidine-2,4-dione
SMILESCn1cc(C(=O)N2CCC3(CC2)C[C@](C)(O)[C@@H](O)CO3)c(=O)[nH]c1=O
InChIInChI=1S/C16H23N3O6/c1-15(24)9-16(25-8-11(15)20)3-5-19(6-4-16)13(22)10-7-18(2)14(23)17-12(10)21/h7,11,20,24H,3-6,8-9H2,1-2H3,(H,17,21,23)/t11-,15-/m0/s1
InChIKeyJRUMTWYFVFGFQI-NHYWBVRUSA-N
MW353.38 g/mol
LogP-1.42
Rot. Bonds1

About 5-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylpyrimidine-2,4-dione

5-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylpyrimidine-2,4-dione (PubChem CID 166622397) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is 5-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylpyrimidine-2,4-dione
PubChem CID166622397
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name5-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylpyrimidine-2,4-dione
SMILESCn1cc(C(=O)N2CCC3(CC2)C[C@](C)(O)[C@@H](O)CO3)c(=O)[nH]c1=O
InChIInChI=1S/C16H23N3O6/c1-15(24)9-16(25-8-11(15)20)3-5-19(6-4-16)13(22)10-7-18(2)14(23)17-12(10)21/h7,11,20,24H,3-6,8-9H2,1-2H3,(H,17,21,23)/t11-,15-/m0/s1
InChIKeyJRUMTWYFVFGFQI-NHYWBVRUSA-N
XLogP-1.42
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[3-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-3-oxopropyl]-2,4(1H,3H)-pyrimidinedione
CID 72840023
5-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione
CID 72868710
5-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]carbonyl}-1-methyl-2,4(1H,3H)-pyrimidinedione
CID 72904026
1-[3-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 97126854
1-[3-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 97126855
5-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-1H-pyrimidine-2,4-dione
CID 110144758
N-[(3R,4S)-9-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 110144759
1-[(3R,4S)-9-(3-aminopropanoyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methylpyrimidine-2,4-dione
CID 110158201
1-{3-[rel-(2R,4R)-4-hydroxy-2-isopropyl-1-oxa-9-azaspiro[5.5]undec-9-yl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione
CID 154568791
1-{2-[rel-(2R,4R)-4-hydroxy-2-isopropyl-1-oxa-9-azaspiro[5.5]undec-9-yl]-2-oxoethyl}-5-methyl-2,4(1H,3H)-pyrimidinedione
CID 154571683
5-{[rel-(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-piperidinyl]carbonyl}-1-methyl-2,4(1H,3H)-pyrimidinedione formate
CID 155917393
5-{2-[rel-(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-9-yl]-2-oxoethyl}-3-methyl-2,4(1H,3H)-pyrimidinedione
CID 163316675

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 5-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylpyrimidine-2,4-dione (CID 166622397) is 5-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylpyrimidine-2,4-dione is Cn1cc(C(=O)N2CCC3(CC2)C[C@](C)(O)[C@@H](O)CO3)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is JRUMTWYFVFGFQI-NHYWBVRUSA-N. The full InChI is InChI=1S/C16H23N3O6/c1-15(24)9-16(25-8-11(15)20)3-5-19(6-4-16)13(22)10-7-18(2)14(23)17-12(10)21/h7,11,20,24H,3-6,8-9H2,1-2H3,(H,17,21,23)/t11-,15-/m0/s1.
What are the key properties of 5-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylpyrimidine-2,4-dione?
5-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 353.38 g/mol, XLogP of -1.42, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 166622397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).