methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate

C12H16N2O7 — CID 70567340

IUPACmethyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H16N2O7/c1-20-10(17)2-6-4-14(12(19)13-11(6)18)9-3-7(16)8(5-15)21-9/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,18,19)/t7?,8-,9-/m0/s1
InChIKeyBQDJFYRWIWJGOZ-NPPUSCPJSA-N
MW300.27 g/mol
LogP-2.11
Rot. Bonds4

About methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate

methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate (PubChem CID 70567340) has the molecular formula C12H16N2O7 and a molecular weight of 300.27 g/mol. Its IUPAC name is methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
PubChem CID70567340
Molecular FormulaC12H16N2O7
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Namemethyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H16N2O7/c1-20-10(17)2-6-4-14(12(19)13-11(6)18)9-3-7(16)8(5-15)21-9/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,18,19)/t7?,8-,9-/m0/s1
InChIKeyBQDJFYRWIWJGOZ-NPPUSCPJSA-N
XLogP-2.11
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-2.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate with MolForge

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Related Compounds

methyl 2-[1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidin-5-yl]acetate
CID 87921480
ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 13023019
5-(2-hydroxyethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71749030
5-(ethoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 90863231
N-butyl-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide
CID 121487482
5-butyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67067016
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
5-(2-bromoethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22211374
methyl 2-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 118370248
N-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide
CID 90674797
5-(diethylaminomethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 131885942

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate?
The IUPAC name of methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate (CID 70567340) is methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate?
The canonical SMILES for methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate is COC(=O)Cc1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate?
The InChIKey is BQDJFYRWIWJGOZ-NPPUSCPJSA-N. The full InChI is InChI=1S/C12H16N2O7/c1-20-10(17)2-6-4-14(12(19)13-11(6)18)9-3-7(16)8(5-15)21-9/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,18,19)/t7?,8-,9-/m0/s1.
What are the key properties of methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate?
methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate has a molecular weight of 300.27 g/mol, XLogP of -2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate is sourced from PubChem (CID 70567340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).