5-ethenyl-1-[(2R,3S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione

C11H13IN2O5 — CID 67461160

IUPAC5-ethenyl-1-[(2R,3S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione
SMILESC=Cc1cn([C@@H]2O[C@H](CO)C(I)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C11H13IN2O5/c1-2-5-3-14(11(18)13-9(5)17)10-8(16)7(12)6(4-15)19-10/h2-3,6-8,10,15-16H,1,4H2,(H,13,17,18)/t6-,7?,8-,10-/m1/s1
InChIKeyPBNDZFUMWJSLKA-RIVDWHPASA-N
MW380.14 g/mol
LogP-0.77
Rot. Bonds3

About 5-ethenyl-1-[(2R,3S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione

5-ethenyl-1-[(2R,3S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 67461160) has the molecular formula C11H13IN2O5 and a molecular weight of 380.14 g/mol. Its IUPAC name is 5-ethenyl-1-[(2R,3S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-ethenyl-1-[(2R,3S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione
PubChem CID67461160
Molecular FormulaC11H13IN2O5
Molecular Weight380.14 g/mol
Exact Mass379.99
IUPAC Name5-ethenyl-1-[(2R,3S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione
SMILESC=Cc1cn([C@@H]2O[C@H](CO)C(I)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C11H13IN2O5/c1-2-5-3-14(11(18)13-9(5)17)10-8(16)7(12)6(4-15)19-10/h2-3,6-8,10,15-16H,1,4H2,(H,13,17,18)/t6-,7?,8-,10-/m1/s1
InChIKeyPBNDZFUMWJSLKA-RIVDWHPASA-N
XLogP-0.77
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.14
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 87409650
1-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione
CID 67463877
3-[1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanal
CID 91323802
1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione
CID 67460857
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethenyl-2-sulfanylidenepyrimidin-4-one
CID 21456085
5-ethenyl-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 89341494
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
1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
CID 5274689

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-1-[(2R,3S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-ethenyl-1-[(2R,3S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione (CID 67461160) is 5-ethenyl-1-[(2R,3S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-ethenyl-1-[(2R,3S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-ethenyl-1-[(2R,3S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione is C=Cc1cn([C@@H]2O[C@H](CO)C(I)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 5-ethenyl-1-[(2R,3S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is PBNDZFUMWJSLKA-RIVDWHPASA-N. The full InChI is InChI=1S/C11H13IN2O5/c1-2-5-3-14(11(18)13-9(5)17)10-8(16)7(12)6(4-15)19-10/h2-3,6-8,10,15-16H,1,4H2,(H,13,17,18)/t6-,7?,8-,10-/m1/s1.
What are the key properties of 5-ethenyl-1-[(2R,3S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione?
5-ethenyl-1-[(2R,3S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 380.14 g/mol, XLogP of -0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-1-[(2R,3S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67461160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).