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

C13H13ClN2O5 — CID 173108394

IUPAC1-[(2R,3R,4S,5R)-3-(2-chloroethenyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#C[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](C=CCl)[C@@H]1O
InChIInChI=1S/C13H13ClN2O5/c1-2-13(7-17)10(19)8(3-5-14)11(21-13)16-6-4-9(18)15-12(16)20/h1,3-6,8,10-11,17,19H,7H2,(H,15,18,20)/t8-,10+,11-,13-/m1/s1
InChIKeyPLUPREGHEBTIBU-IHXVIFPJSA-N
MW312.71 g/mol
LogP-0.84
Rot. Bonds3

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

1-[(2R,3R,4S,5R)-3-(2-chloroethenyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 173108394) has the molecular formula C13H13ClN2O5 and a molecular weight of 312.71 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3-(2-chloroethenyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3-(2-chloroethenyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID173108394
Molecular FormulaC13H13ClN2O5
Molecular Weight312.71 g/mol
Exact Mass312.05
IUPAC Name1-[(2R,3R,4S,5R)-3-(2-chloroethenyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#C[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](C=CCl)[C@@H]1O
InChIInChI=1S/C13H13ClN2O5/c1-2-13(7-17)10(19)8(3-5-14)11(21-13)16-6-4-9(18)15-12(16)20/h1,3-6,8,10-11,17,19H,7H2,(H,15,18,20)/t8-,10+,11-,13-/m1/s1
InChIKeyPLUPREGHEBTIBU-IHXVIFPJSA-N
XLogP-0.84
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59968627
1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 100972797
actinium;1-[(2R,5R)-3-bromo-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59968636
4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;[(2R,3S,4S,5R)-4-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium
CID 161165093
1-[(2R,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175627372
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
1-[(2S,5S)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118981429
1-[(3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118233305
1-[(2R,3S,5S)-5-(fluoromethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 170217992
1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 126759274
1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121431962
1-[(2R,3R,4S,5R)-5-amino-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126512692

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3-(2-chloroethenyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-3-(2-chloroethenyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 173108394) is 1-[(2R,3R,4S,5R)-3-(2-chloroethenyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3-(2-chloroethenyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3-(2-chloroethenyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is C#C[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](C=CCl)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3-(2-chloroethenyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is PLUPREGHEBTIBU-IHXVIFPJSA-N. The full InChI is InChI=1S/C13H13ClN2O5/c1-2-13(7-17)10(19)8(3-5-14)11(21-13)16-6-4-9(18)15-12(16)20/h1,3-6,8,10-11,17,19H,7H2,(H,15,18,20)/t8-,10+,11-,13-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3-(2-chloroethenyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-3-(2-chloroethenyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 312.71 g/mol, XLogP of -0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3-(2-chloroethenyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 173108394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).