2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid

C13H15FN2O8 — CID 58492799

IUPAC2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid
SMILESC[C@H]1O[C@@H](n2cc(F)c(CC(=O)OCC(=O)O)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H15FN2O8/c1-5-10(20)11(21)12(24-5)16-3-6(14)7(15-13(16)22)2-9(19)23-4-8(17)18/h3,5,10-12,20-21H,2,4H2,1H3,(H,17,18)/t5-,10-,11-,12-/m1/s1
InChIKeyAISVWRPNBCYVRI-AYAMHAMTSA-N
MW346.27 g/mol
LogP-1.81
Rot. Bonds5

About 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid

2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid (PubChem CID 58492799) has the molecular formula C13H15FN2O8 and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid
PubChem CID58492799
Molecular FormulaC13H15FN2O8
Molecular Weight346.27 g/mol
Exact Mass346.08
IUPAC Name2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid
SMILESC[C@H]1O[C@@H](n2cc(F)c(CC(=O)OCC(=O)O)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H15FN2O8/c1-5-10(20)11(21)12(24-5)16-3-6(14)7(15-13(16)22)2-9(19)23-4-8(17)18/h3,5,10-12,20-21H,2,4H2,1H3,(H,17,18)/t5-,10-,11-,12-/m1/s1
InChIKeyAISVWRPNBCYVRI-AYAMHAMTSA-N
XLogP-1.81
TPSA148.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[5-fluoro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetate
CID 58275080
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 157197209
1-[(2R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-4-methylpyrimidin-2-one
CID 58434485
S-[8-(hydroxyamino)-8-oxooctyl] 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]ethanethioate
CID 58492734
methyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 163729768
[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]-pentylcarbamic acid
CID 57381858
N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]acetamide;ethane;propane
CID 144702976
[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino] 3-methylbutanoate
CID 71488098
2-propylpentyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 57268996
3-methylbutyl N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 71435392
1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-4-(2-methylpentylamino)pyrimidin-2-one
CID 57073808
N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-2-methylbutanamide
CID 57296527

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid?
The IUPAC name of 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid (CID 58492799) is 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid.
What is the SMILES notation for 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid?
The canonical SMILES for 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid is C[C@H]1O[C@@H](n2cc(F)c(CC(=O)OCC(=O)O)nc2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid?
The InChIKey is AISVWRPNBCYVRI-AYAMHAMTSA-N. The full InChI is InChI=1S/C13H15FN2O8/c1-5-10(20)11(21)12(24-5)16-3-6(14)7(15-13(16)22)2-9(19)23-4-8(17)18/h3,5,10-12,20-21H,2,4H2,1H3,(H,17,18)/t5-,10-,11-,12-/m1/s1.
What are the key properties of 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid?
2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid has a molecular weight of 346.27 g/mol, XLogP of -1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid is sourced from PubChem (CID 58492799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).