1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodopyrrole-2-carbaldehyde

C10H12INO4 — CID 165375329

IUPAC1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodopyrrole-2-carbaldehyde
SMILESO=Cc1cc(I)cn1[C@H]1CC(O)[C@@H](CO)O1
InChIInChI=1S/C10H12INO4/c11-6-1-7(4-13)12(3-6)10-2-8(15)9(5-14)16-10/h1,3-4,8-10,14-15H,2,5H2/t8?,9-,10-/m1/s1
InChIKeyICHWVEGPQSBSHC-VXRWAFEHSA-N
MW337.11 g/mol
LogP0.55
Rot. Bonds3

About 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodopyrrole-2-carbaldehyde

1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodopyrrole-2-carbaldehyde (PubChem CID 165375329) has the molecular formula C10H12INO4 and a molecular weight of 337.11 g/mol. Its IUPAC name is 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodopyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodopyrrole-2-carbaldehyde
PubChem CID165375329
Molecular FormulaC10H12INO4
Molecular Weight337.11 g/mol
Exact Mass336.98
IUPAC Name1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodopyrrole-2-carbaldehyde
SMILESO=Cc1cc(I)cn1[C@H]1CC(O)[C@@H](CO)O1
InChIInChI=1S/C10H12INO4/c11-6-1-7(4-13)12(3-6)10-2-8(15)9(5-14)16-10/h1,3-4,8-10,14-15H,2,5H2/t8?,9-,10-/m1/s1
InChIKeyICHWVEGPQSBSHC-VXRWAFEHSA-N
XLogP0.55
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.11
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione
CID 118334097
3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 16661562
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iodophenyl)pyrimidine-2,4-dione
CID 10670271
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxofuro[2,3-d]pyrimidin-6-yl]furo[2,3-d]pyrimidin-2-one
CID 101488425
5-(2-hydroxyethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71749030
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 6990676
2-amino-5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one
CID 20981766
5-ethenyl-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 89341494

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodopyrrole-2-carbaldehyde?
The IUPAC name of 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodopyrrole-2-carbaldehyde (CID 165375329) is 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodopyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodopyrrole-2-carbaldehyde?
The canonical SMILES for 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodopyrrole-2-carbaldehyde is O=Cc1cc(I)cn1[C@H]1CC(O)[C@@H](CO)O1.
What is the InChIKey of 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodopyrrole-2-carbaldehyde?
The InChIKey is ICHWVEGPQSBSHC-VXRWAFEHSA-N. The full InChI is InChI=1S/C10H12INO4/c11-6-1-7(4-13)12(3-6)10-2-8(15)9(5-14)16-10/h1,3-4,8-10,14-15H,2,5H2/t8?,9-,10-/m1/s1.
What are the key properties of 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodopyrrole-2-carbaldehyde?
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodopyrrole-2-carbaldehyde has a molecular weight of 337.11 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodopyrrole-2-carbaldehyde is sourced from PubChem (CID 165375329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).