1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione

C10H12N2O5 — CID 67875653

IUPAC1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2CC3OC[C@]3(CO)O2)c(=O)[nH]1
InChIInChI=1S/C10H12N2O5/c13-4-10-5-16-6(10)3-8(17-10)12-2-1-7(14)11-9(12)15/h1-2,6,8,13H,3-5H2,(H,11,14,15)/t6?,8-,10+/m1/s1
InChIKeyXTGQUEDNOOABCP-VFBCBRKLSA-N
MW240.21 g/mol
LogP-1.41
Rot. Bonds2

About 1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione

1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione (PubChem CID 67875653) has the molecular formula C10H12N2O5 and a molecular weight of 240.21 g/mol. Its IUPAC name is 1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
PubChem CID67875653
Molecular FormulaC10H12N2O5
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Name1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2CC3OC[C@]3(CO)O2)c(=O)[nH]1
InChIInChI=1S/C10H12N2O5/c13-4-10-5-16-6(10)3-8(17-10)12-2-1-7(14)11-9(12)15/h1-2,6,8,13H,3-5H2,(H,11,14,15)/t6?,8-,10+/m1/s1
InChIKeyXTGQUEDNOOABCP-VFBCBRKLSA-N
XLogP-1.41
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5R)-5-cyclopropyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 154937522
4-amino-1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one
CID 67875655
1-[(2R,4R)-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10105161
1-[(2R,4S)-4-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70294441
1-[4-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 18783254
1-[(2R,4S)-5,5-bis(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 169068397
1-[5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 19775087
1-[(2R,4S)-5,5-diethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 170212798
1-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]pyrimidine-2,4-dione
CID 57243350
1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 54381271
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
1-[(2R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21120134

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione (CID 67875653) is 1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione is O=c1ccn([C@H]2CC3OC[C@]3(CO)O2)c(=O)[nH]1.
What is the InChIKey of 1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione?
The InChIKey is XTGQUEDNOOABCP-VFBCBRKLSA-N. The full InChI is InChI=1S/C10H12N2O5/c13-4-10-5-16-6(10)3-8(17-10)12-2-1-7(14)11-9(12)15/h1-2,6,8,13H,3-5H2,(H,11,14,15)/t6?,8-,10+/m1/s1.
What are the key properties of 1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione?
1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione has a molecular weight of 240.21 g/mol, XLogP of -1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67875653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).