1-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidine-2,4-dione

C11H13IN2O5 — CID 159283519

IUPAC1-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidine-2,4-dione
SMILESCC[C@]12CO[C@@H](C1O)[C@H](n1cc(I)c(=O)[nH]c1=O)O2
InChIInChI=1S/C11H13IN2O5/c1-2-11-4-18-6(7(11)15)9(19-11)14-3-5(12)8(16)13-10(14)17/h3,6-7,9,15H,2,4H2,1H3,(H,13,16,17)/t6-,7?,9+,11-/m0/s1
InChIKeyBMIPROSOBMVPPA-NAUWVDHNSA-N
MW380.14 g/mol
LogP-0.42
Rot. Bonds2

About 1-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidine-2,4-dione

1-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidine-2,4-dione (PubChem CID 159283519) has the molecular formula C11H13IN2O5 and a molecular weight of 380.14 g/mol. Its IUPAC name is 1-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidine-2,4-dione
PubChem CID159283519
Molecular FormulaC11H13IN2O5
Molecular Weight380.14 g/mol
Exact Mass379.99
IUPAC Name1-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidine-2,4-dione
SMILESCC[C@]12CO[C@@H](C1O)[C@H](n1cc(I)c(=O)[nH]c1=O)O2
InChIInChI=1S/C11H13IN2O5/c1-2-11-4-18-6(7(11)15)9(19-11)14-3-5(12)8(16)13-10(14)17/h3,6-7,9,15H,2,4H2,1H3,(H,13,16,17)/t6-,7?,9+,11-/m0/s1
InChIKeyBMIPROSOBMVPPA-NAUWVDHNSA-N
XLogP-0.42
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.14
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,3R,4R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-ethynylpyrimidine-2,4-dione
CID 89216248
1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495452
N-[3-[1-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
CID 71042284
1-[(5S,7R,8R)-5-ethyl-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 71228036
[(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
CID 153434502
1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 174149039
2-[(1S,3R,4S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]acetic acid
CID 174071290
1-[8-hydroxy-5-(hydroxymethyl)-3-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 175709494
1-[(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrimidine-2,4-dione
CID 54348719
1-[(1S,3R)-7-butoxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495451
[(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate
CID 102301531
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 46876101

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidine-2,4-dione (CID 159283519) is 1-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidine-2,4-dione is CC[C@]12CO[C@@H](C1O)[C@H](n1cc(I)c(=O)[nH]c1=O)O2.
What is the InChIKey of 1-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidine-2,4-dione?
The InChIKey is BMIPROSOBMVPPA-NAUWVDHNSA-N. The full InChI is InChI=1S/C11H13IN2O5/c1-2-11-4-18-6(7(11)15)9(19-11)14-3-5(12)8(16)13-10(14)17/h3,6-7,9,15H,2,4H2,1H3,(H,13,16,17)/t6-,7?,9+,11-/m0/s1.
What are the key properties of 1-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidine-2,4-dione?
1-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidine-2,4-dione has a molecular weight of 380.14 g/mol, XLogP of -0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 159283519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).