1-[(1S,2R,4R,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methoxypyrimidin-2-one

C10H12N2O5 — CID 21145533

IUPAC1-[(1S,2R,4R,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methoxypyrimidin-2-one
SMILESCOc1ccn([C@@H]2O[C@H](CO)[C@@H]3O[C@@H]32)c(=O)n1
InChIInChI=1S/C10H12N2O5/c1-15-6-2-3-12(10(14)11-6)9-8-7(17-8)5(4-13)16-9/h2-3,5,7-9,13H,4H2,1H3/t5-,7+,8+,9-/m1/s1
InChIKeyIOJUZDPNBIAHGR-RSWFSCQZSA-N
MW240.22 g/mol
LogP-1.09
Rot. Bonds3

About 1-[(1S,2R,4R,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methoxypyrimidin-2-one

1-[(1S,2R,4R,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methoxypyrimidin-2-one (PubChem CID 21145533) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1-[(1S,2R,4R,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methoxypyrimidin-2-one.

Molecular Properties

Compound Name1-[(1S,2R,4R,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methoxypyrimidin-2-one
PubChem CID21145533
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Name1-[(1S,2R,4R,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methoxypyrimidin-2-one
SMILESCOc1ccn([C@@H]2O[C@H](CO)[C@@H]3O[C@@H]32)c(=O)n1
InChIInChI=1S/C10H12N2O5/c1-15-6-2-3-12(10(14)11-6)9-8-7(17-8)5(4-13)16-9/h2-3,5,7-9,13H,4H2,1H3/t5-,7+,8+,9-/m1/s1
InChIKeyIOJUZDPNBIAHGR-RSWFSCQZSA-N
XLogP-1.09
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one
CID 12795778
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 134928391
[(1R,2R,4R,5S)-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 87571733
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one
CID 164880886
4-amino-1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]pyrimidin-2-one
CID 16682870
1-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-4-aminopyrimidin-2-one
CID 124629631
1-[(1S,2R,4R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 176801499
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
CID 129013424
1-[(2R,4S,5S)-4-(diethoxyphosphorylmethyl)-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one
CID 11068827
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 57300571
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67175693
bis(1-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-4-aminopyrimidin-2-one);barium(2+)
CID 122164783

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methoxypyrimidin-2-one?
The IUPAC name of 1-[(1S,2R,4R,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methoxypyrimidin-2-one (CID 21145533) is 1-[(1S,2R,4R,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methoxypyrimidin-2-one.
What is the SMILES notation for 1-[(1S,2R,4R,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methoxypyrimidin-2-one?
The canonical SMILES for 1-[(1S,2R,4R,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methoxypyrimidin-2-one is COc1ccn([C@@H]2O[C@H](CO)[C@@H]3O[C@@H]32)c(=O)n1.
What is the InChIKey of 1-[(1S,2R,4R,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methoxypyrimidin-2-one?
The InChIKey is IOJUZDPNBIAHGR-RSWFSCQZSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-15-6-2-3-12(10(14)11-6)9-8-7(17-8)5(4-13)16-9/h2-3,5,7-9,13H,4H2,1H3/t5-,7+,8+,9-/m1/s1.
What are the key properties of 1-[(1S,2R,4R,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methoxypyrimidin-2-one?
1-[(1S,2R,4R,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methoxypyrimidin-2-one has a molecular weight of 240.22 g/mol, XLogP of -1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methoxypyrimidin-2-one is sourced from PubChem (CID 21145533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).