5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C9H12N2O8 — CID 150913163

IUPAC5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@]2(O)O[C@H](CO)[C@@H](O)[C@H]2O)cc1O
InChIInChI=1S/C9H12N2O8/c12-2-4-5(14)6(15)9(18,19-4)11-1-3(13)7(16)10-8(11)17/h1,4-6,12-15,18H,2H2,(H,10,16,17)/t4-,5-,6-,9-/m1/s1
InChIKeyLCKQNOKLIJZNJV-MWKIOEHESA-N
MW276.20 g/mol
LogP-4.04
Rot. Bonds2

About 5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 150913163) has the molecular formula C9H12N2O8 and a molecular weight of 276.20 g/mol. Its IUPAC name is 5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID150913163
Molecular FormulaC9H12N2O8
Molecular Weight276.20 g/mol
Exact Mass276.06
IUPAC Name5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@]2(O)O[C@H](CO)[C@@H](O)[C@H]2O)cc1O
InChIInChI=1S/C9H12N2O8/c12-2-4-5(14)6(15)9(18,19-4)11-1-3(13)7(16)10-8(11)17/h1,4-6,12-15,18H,2H2,(H,10,16,17)/t4-,5-,6-,9-/m1/s1
InChIKeyLCKQNOKLIJZNJV-MWKIOEHESA-N
XLogP-4.04
TPSA165.24 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.20
LogP ≤ 5-4.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(2S,4S,5R)-2-but-1-ynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione
CID 170692702
1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1,2-oxazolidin-2-yl]-5-hydroxypyrimidine-2,4-dione
CID 172749345
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166771906
methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate
CID 89486812
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(3-oxoprop-2-enyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174788680
CID 163212134
CID 163212134
1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67732608
(2S,3R,4S,5R)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2,3-dicarbonyl bromide
CID 141055606
5-fluoro-1-[(2S,3R,4S,5R)-2-hexanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 154304601
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-nitrosooxolan-2-yl]pyrimidine-2,4-dione
CID 151862657
[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 87666373
2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid
CID 118606673

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 150913163) is 5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@]2(O)O[C@H](CO)[C@@H](O)[C@H]2O)cc1O.
What is the InChIKey of 5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is LCKQNOKLIJZNJV-MWKIOEHESA-N. The full InChI is InChI=1S/C9H12N2O8/c12-2-4-5(14)6(15)9(18,19-4)11-1-3(13)7(16)10-8(11)17/h1,4-6,12-15,18H,2H2,(H,10,16,17)/t4-,5-,6-,9-/m1/s1.
What are the key properties of 5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 276.20 g/mol, XLogP of -4.04, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 150913163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).