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

C11H12N2O6 — CID 100972797

IUPAC1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#C[C@]1(CO)OC(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H12N2O6/c1-2-11(5-14)8(17)7(16)9(19-11)13-4-3-6(15)12-10(13)18/h1,3-4,7-9,14,16-17H,5H2,(H,12,15,18)/t7-,8+,9?,11-/m1/s1
InChIKeyWRJWRPFBIXAXCQ-GQEBFOJWSA-N
MW268.22 g/mol
LogP-2.85
Rot. Bonds2

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

1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 100972797) has the molecular formula C11H12N2O6 and a molecular weight of 268.22 g/mol. Its IUPAC name is 1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID100972797
Molecular FormulaC11H12N2O6
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#C[C@]1(CO)OC(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H12N2O6/c1-2-11(5-14)8(17)7(16)9(19-11)13-4-3-6(15)12-10(13)18/h1,3-4,7-9,14,16-17H,5H2,(H,12,15,18)/t7-,8+,9?,11-/m1/s1
InChIKeyWRJWRPFBIXAXCQ-GQEBFOJWSA-N
XLogP-2.85
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 5-2.85
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-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59968627
actinium;1-[(2R,5R)-3-bromo-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59968636
1-[(2R,3R,4S,5R)-3-(2-chloroethenyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 173108394
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
1-[(2R,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175627372
4-amino-1-[5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677587
1-[(2S,5S)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118981429
1-[(2R,3R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121487398
1-[(2R,3R,4R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10777170
1-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129152351
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-[(1-oxo-1-phenylmethoxypropan-2-yl)-phenoxyamino]phosphanium
CID 87644108
1-[(3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118233305

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 100972797) is 1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is C#C[C@]1(CO)OC(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is WRJWRPFBIXAXCQ-GQEBFOJWSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-2-11(5-14)8(17)7(16)9(19-11)13-4-3-6(15)12-10(13)18/h1,3-4,7-9,14,16-17H,5H2,(H,12,15,18)/t7-,8+,9?,11-/m1/s1.
What are the key properties of 1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 268.22 g/mol, XLogP of -2.85, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 100972797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).