1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)thiolan-2-yl]pyrimidine-2,4-dione

C11H12N2O5S — CID 87862386

IUPAC1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)thiolan-2-yl]pyrimidine-2,4-dione
SMILESC#CC(O)[C@H]1S[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H12N2O5S/c1-2-5(14)9-7(16)8(17)10(19-9)13-4-3-6(15)12-11(13)18/h1,3-5,7-10,14,16-17H,(H,12,15,18)/t5?,7-,8-,9+,10+/m0/s1
InChIKeyGFKMOBJJNIVZME-BDUMLRACSA-N
MW284.29 g/mol
LogP-2.13
Rot. Bonds2

About 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)thiolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)thiolan-2-yl]pyrimidine-2,4-dione (PubChem CID 87862386) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)thiolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)thiolan-2-yl]pyrimidine-2,4-dione
PubChem CID87862386
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)thiolan-2-yl]pyrimidine-2,4-dione
SMILESC#CC(O)[C@H]1S[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H12N2O5S/c1-2-5(14)9-7(16)8(17)10(19-9)13-4-3-6(15)12-11(13)18/h1,3-5,7-10,14,16-17H,(H,12,15,18)/t5?,7-,8-,9+,10+/m0/s1
InChIKeyGFKMOBJJNIVZME-BDUMLRACSA-N
XLogP-2.13
TPSA115.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 5-2.13
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

1-[(3R,4S,5R)-5-(deuteriomethyl)-3,4-dihydroxythiolan-2-yl]pyrimidine-2,4-dione
CID 59628347
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 155736147
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate
CID 165408931
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate
CID 165408898
1-[(2R,3R,4R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10777170
1-[(2R,3R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121487398
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59504113
1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 22215976
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 165408906
1-[(2R,4S,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 91049641
1-[(2R,3R,4S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70848340
1-[(2R,4R,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 59094298

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)thiolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)thiolan-2-yl]pyrimidine-2,4-dione (CID 87862386) is 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)thiolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)thiolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)thiolan-2-yl]pyrimidine-2,4-dione is C#CC(O)[C@H]1S[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)thiolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is GFKMOBJJNIVZME-BDUMLRACSA-N. The full InChI is InChI=1S/C11H12N2O5S/c1-2-5(14)9-7(16)8(17)10(19-9)13-4-3-6(15)12-11(13)18/h1,3-5,7-10,14,16-17H,(H,12,15,18)/t5?,7-,8-,9+,10+/m0/s1.
What are the key properties of 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)thiolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)thiolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 284.29 g/mol, XLogP of -2.13, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)thiolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 87862386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).