2-[3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid

C10H11IN2O8 — CID 43915124

IUPAC2-[3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)C1OC(n2cc(I)c(=O)[nH]c2=O)C(O)C1O
InChIInChI=1S/C10H11IN2O8/c11-2-1-13(10(20)12-7(2)17)8-4(15)3(14)6(21-8)5(16)9(18)19/h1,3-6,8,14-16H,(H,18,19)(H,12,17,20)
InChIKeyVMFQINVNGDHGDI-UHFFFAOYSA-N
MW414.11 g/mol
LogP-2.79
Rot. Bonds3

About 2-[3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid

2-[3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid (PubChem CID 43915124) has the molecular formula C10H11IN2O8 and a molecular weight of 414.11 g/mol. Its IUPAC name is 2-[3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid
PubChem CID43915124
Molecular FormulaC10H11IN2O8
Molecular Weight414.11 g/mol
Exact Mass413.96
IUPAC Name2-[3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)C1OC(n2cc(I)c(=O)[nH]c2=O)C(O)C1O
InChIInChI=1S/C10H11IN2O8/c11-2-1-13(10(20)12-7(2)17)8-4(15)3(14)6(21-8)5(16)9(18)19/h1,3-6,8,14-16H,(H,18,19)(H,12,17,20)
InChIKeyVMFQINVNGDHGDI-UHFFFAOYSA-N
XLogP-2.79
TPSA162.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.11
LogP ≤ 5-2.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3001487
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 46876101
(2S)-2-[(2R,3S,4S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetamide
CID 7093307
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67641068
[(2R,4S,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 118039497
2-[(2R,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 70526207
(2R)-2-[(2R,3R,4S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-heptyl-2-hydroxyacetamide
CID 129449637
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57091267
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 101420388
1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 170453432
2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-fluoroacetic acid
CID 174453681
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid (CID 43915124) is 2-[3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid is O=C(O)C(O)C1OC(n2cc(I)c(=O)[nH]c2=O)C(O)C1O.
What is the InChIKey of 2-[3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid?
The InChIKey is VMFQINVNGDHGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN2O8/c11-2-1-13(10(20)12-7(2)17)8-4(15)3(14)6(21-8)5(16)9(18)19/h1,3-6,8,14-16H,(H,18,19)(H,12,17,20).
What are the key properties of 2-[3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid?
2-[3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid has a molecular weight of 414.11 g/mol, XLogP of -2.79, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 43915124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).