6-hydroxy-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,6-dihydropyrimidin-2-one

C9H13IN2O4 — CID 166159187

IUPAC6-hydroxy-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,6-dihydropyrimidin-2-one
SMILESO=C1NC(O)C(I)=CN1[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C9H13IN2O4/c10-6-3-12(9(15)11-8(6)14)7-2-1-5(4-13)16-7/h3,5,7-8,13-14H,1-2,4H2,(H,11,15)/t5-,7+,8?/m0/s1
InChIKeyZKMQLCPHBBUPPB-LSBSRIOGSA-N
MW340.12 g/mol
LogP0.10
Rot. Bonds2

About 6-hydroxy-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,6-dihydropyrimidin-2-one

6-hydroxy-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,6-dihydropyrimidin-2-one (PubChem CID 166159187) has the molecular formula C9H13IN2O4 and a molecular weight of 340.12 g/mol. Its IUPAC name is 6-hydroxy-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name6-hydroxy-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,6-dihydropyrimidin-2-one
PubChem CID166159187
Molecular FormulaC9H13IN2O4
Molecular Weight340.12 g/mol
Exact Mass339.99
IUPAC Name6-hydroxy-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,6-dihydropyrimidin-2-one
SMILESO=C1NC(O)C(I)=CN1[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C9H13IN2O4/c10-6-3-12(9(15)11-8(6)14)7-2-1-5(4-13)16-7/h3,5,7-8,13-14H,1-2,4H2,(H,11,15)/t5-,7+,8?/m0/s1
InChIKeyZKMQLCPHBBUPPB-LSBSRIOGSA-N
XLogP0.10
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.12
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-6-benzoyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one
CID 67833907
1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082525
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;sulfanol
CID 177038919
9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one
CID 10130943
3-fluoro-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 56977811
3-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]-2-methylidene-4-sulfanylidenepyrimidine-5-carbaldehyde
CID 156803967
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 70367080
5-(1,3-dioxolan-2-yl)-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70925341
3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 10037092
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methoxypyrimidine-2,4-dione
CID 169201537
[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol
CID 12886254
6-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-7-one
CID 89173360

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,6-dihydropyrimidin-2-one?
The IUPAC name of 6-hydroxy-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,6-dihydropyrimidin-2-one (CID 166159187) is 6-hydroxy-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 6-hydroxy-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 6-hydroxy-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,6-dihydropyrimidin-2-one is O=C1NC(O)C(I)=CN1[C@H]1CC[C@@H](CO)O1.
What is the InChIKey of 6-hydroxy-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,6-dihydropyrimidin-2-one?
The InChIKey is ZKMQLCPHBBUPPB-LSBSRIOGSA-N. The full InChI is InChI=1S/C9H13IN2O4/c10-6-3-12(9(15)11-8(6)14)7-2-1-5(4-13)16-7/h3,5,7-8,13-14H,1-2,4H2,(H,11,15)/t5-,7+,8?/m0/s1.
What are the key properties of 6-hydroxy-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,6-dihydropyrimidin-2-one?
6-hydroxy-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,6-dihydropyrimidin-2-one has a molecular weight of 340.12 g/mol, XLogP of 0.10, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 166159187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).