1-[(2S,4S,5R)-2-but-1-ynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione

C13H16N2O6 — CID 170692702

IUPAC1-[(2S,4S,5R)-2-but-1-ynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione
SMILESCCC#C[C@]1(n2cc(O)c(=O)[nH]c2=O)C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C13H16N2O6/c1-2-3-4-13(5-8(17)10(7-16)21-13)15-6-9(18)11(19)14-12(15)20/h6,8,10,16-18H,2,5,7H2,1H3,(H,14,19,20)/t8-,10+,13+/m0/s1
InChIKeyFDGCZLBAZHGNFS-IYYTYJHQSA-N
MW296.28 g/mol
LogP-1.55
Rot. Bonds2

About 1-[(2S,4S,5R)-2-but-1-ynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione

1-[(2S,4S,5R)-2-but-1-ynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione (PubChem CID 170692702) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-[(2S,4S,5R)-2-but-1-ynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,4S,5R)-2-but-1-ynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione
PubChem CID170692702
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name1-[(2S,4S,5R)-2-but-1-ynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione
SMILESCCC#C[C@]1(n2cc(O)c(=O)[nH]c2=O)C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C13H16N2O6/c1-2-3-4-13(5-8(17)10(7-16)21-13)15-6-9(18)11(19)14-12(15)20/h6,8,10,16-18H,2,5,7H2,1H3,(H,14,19,20)/t8-,10+,13+/m0/s1
InChIKeyFDGCZLBAZHGNFS-IYYTYJHQSA-N
XLogP-1.55
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 10563747
5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 150913163
(2R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 91138165
5-(3-aminoprop-1-ynyl)-1-[(2S)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163825208
1-[(2S,4S,5R)-2-[butyl(dimethyl)silyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67680664
1-[(2S,4S,5R)-2-dimethylsilyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174922887
1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67721621
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67593732
1-[(2S,4S,5R)-2-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
CID 142637354
1-[(2R,4S,5R)-2-ethyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57017306
1-[(2S,4S,5R)-2-[(3R,4S)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175760184
1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174539753

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S,5R)-2-but-1-ynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,4S,5R)-2-but-1-ynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione (CID 170692702) is 1-[(2S,4S,5R)-2-but-1-ynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,4S,5R)-2-but-1-ynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,4S,5R)-2-but-1-ynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione is CCC#C[C@]1(n2cc(O)c(=O)[nH]c2=O)C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of 1-[(2S,4S,5R)-2-but-1-ynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione?
The InChIKey is FDGCZLBAZHGNFS-IYYTYJHQSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-2-3-4-13(5-8(17)10(7-16)21-13)15-6-9(18)11(19)14-12(15)20/h6,8,10,16-18H,2,5,7H2,1H3,(H,14,19,20)/t8-,10+,13+/m0/s1.
What are the key properties of 1-[(2S,4S,5R)-2-but-1-ynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione?
1-[(2S,4S,5R)-2-but-1-ynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione has a molecular weight of 296.28 g/mol, XLogP of -1.55, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S,5R)-2-but-1-ynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 170692702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).