1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione

C11H14N2O6 — CID 122386656

IUPAC1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione
SMILESC[C@]12OC[C@@]1(n1ccc(=O)[nH]c1=O)O[C@H](CO)[C@H]2O
InChIInChI=1S/C11H14N2O6/c1-10-8(16)6(4-14)19-11(10,5-18-10)13-3-2-7(15)12-9(13)17/h2-3,6,8,14,16H,4-5H2,1H3,(H,12,15,17)/t6-,8-,10-,11-/m1/s1
InChIKeyPKSMRQHREAPLPT-SSQAQTMGSA-N
MW270.24 g/mol
LogP-2.27
Rot. Bonds2

About 1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione

1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione (PubChem CID 122386656) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is 1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione
PubChem CID122386656
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione
SMILESC[C@]12OC[C@@]1(n1ccc(=O)[nH]c1=O)O[C@H](CO)[C@H]2O
InChIInChI=1S/C11H14N2O6/c1-10-8(16)6(4-14)19-11(10,5-18-10)13-3-2-7(15)12-9(13)17/h2-3,6,8,14,16H,4-5H2,1H3,(H,12,15,17)/t6-,8-,10-,11-/m1/s1
InChIKeyPKSMRQHREAPLPT-SSQAQTMGSA-N
XLogP-2.27
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-2.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 70674775
2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 123994788
1-[(2R,4S,5R)-2-ethyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57017306
(2R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 91138165
N,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175888837
1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174539753
1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67732608
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-phenyloxolan-2-yl]pyrimidine-2,4-dione
CID 67021878
CID 163212134
CID 163212134
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-nitrosooxolan-2-yl]pyrimidine-2,4-dione
CID 151862657
1-[(2S,3R,4R,5R)-2,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66682129
1-[(2R,3S,4R,5R)-3-bromo-2-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174596840

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione (CID 122386656) is 1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione is C[C@]12OC[C@@]1(n1ccc(=O)[nH]c1=O)O[C@H](CO)[C@H]2O.
What is the InChIKey of 1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione?
The InChIKey is PKSMRQHREAPLPT-SSQAQTMGSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-10-8(16)6(4-14)19-11(10,5-18-10)13-3-2-7(15)12-9(13)17/h2-3,6,8,14,16H,4-5H2,1H3,(H,12,15,17)/t6-,8-,10-,11-/m1/s1.
What are the key properties of 1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione?
1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione has a molecular weight of 270.24 g/mol, XLogP of -2.27, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 122386656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).