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

C11H13IN2O6 — CID 142630852

IUPAC3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(/C=C/I)c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H13IN2O6/c12-2-1-5-3-13-11(19)14(9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,19)/b2-1+/t6-,7-,8+,10-/m1/s1
InChIKeyYLFMUUQEHDIEQQ-HQNLTJAPSA-N
MW396.14 g/mol
LogP-1.45
Rot. Bonds3

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

3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]-1H-pyrimidine-2,4-dione (PubChem CID 142630852) has the molecular formula C11H13IN2O6 and a molecular weight of 396.14 g/mol. Its IUPAC name is 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]-1H-pyrimidine-2,4-dione
PubChem CID142630852
Molecular FormulaC11H13IN2O6
Molecular Weight396.14 g/mol
Exact Mass395.98
IUPAC Name3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(/C=C/I)c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H13IN2O6/c12-2-1-5-3-13-11(19)14(9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,19)/b2-1+/t6-,7-,8+,10-/m1/s1
InChIKeyYLFMUUQEHDIEQQ-HQNLTJAPSA-N
XLogP-1.45
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.14
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 177125435
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 131876298
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
CID 87408718
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione
CID 91411905
5-[(Z)-2-bromoethenyl]-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175129818
5-[(E)-2-bromoethenyl]-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6439737
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
CID 6449933
5-(2-bromoethenyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 54322596
3-[1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 67460675
(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 13205980
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbaldehyde
CID 59223240
4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-triazolo[4,5-b]pyridin-5-one
CID 71772287

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]-1H-pyrimidine-2,4-dione (CID 142630852) is 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(/C=C/I)c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]-1H-pyrimidine-2,4-dione?
The InChIKey is YLFMUUQEHDIEQQ-HQNLTJAPSA-N. The full InChI is InChI=1S/C11H13IN2O6/c12-2-1-5-3-13-11(19)14(9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,19)/b2-1+/t6-,7-,8+,10-/m1/s1.
What are the key properties of 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]-1H-pyrimidine-2,4-dione?
3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]-1H-pyrimidine-2,4-dione has a molecular weight of 396.14 g/mol, XLogP of -1.45, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 142630852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).