3-[1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanal

C12H13IN2O7 — CID 91323802

IUPAC3-[1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanal
SMILESO=CC(=O)Cc1cn([C@H]2O[C@@H](CO)C(I)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H13IN2O7/c13-8-7(4-17)22-11(9(8)19)15-2-5(1-6(18)3-16)10(20)14-12(15)21/h2-3,7-9,11,17,19H,1,4H2,(H,14,20,21)/t7-,8?,9?,11-/m0/s1
InChIKeyGUCHRBURCNEXRJ-XVLZHWOZSA-N
MW424.15 g/mol
LogP-2.10
Rot. Bonds5

About 3-[1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanal

3-[1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanal (PubChem CID 91323802) has the molecular formula C12H13IN2O7 and a molecular weight of 424.15 g/mol. Its IUPAC name is 3-[1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanal.

Molecular Properties

Compound Name3-[1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanal
PubChem CID91323802
Molecular FormulaC12H13IN2O7
Molecular Weight424.15 g/mol
Exact Mass423.98
IUPAC Name3-[1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanal
SMILESO=CC(=O)Cc1cn([C@H]2O[C@@H](CO)C(I)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H13IN2O7/c13-8-7(4-17)22-11(9(8)19)15-2-5(1-6(18)3-16)10(20)14-12(15)21/h2-3,7-9,11,17,19H,1,4H2,(H,14,20,21)/t7-,8?,9?,11-/m0/s1
InChIKeyGUCHRBURCNEXRJ-XVLZHWOZSA-N
XLogP-2.10
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.15
LogP ≤ 5-2.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione
CID 67460857
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57091267
5-ethenyl-1-[(2R,3S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 67461160
5-ethyl-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 67458604
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-oxopropyl)pyrimidine-2,4-dione
CID 57450617
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-hydroxyethyl)pyrimidine-2,4-dione
CID 57210215
1-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione
CID 67463877
5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 87409650
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione
CID 59207871
N-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]formamide
CID 175538459
5-but-3-enyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21456101
2-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 14776496

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanal?
The IUPAC name of 3-[1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanal (CID 91323802) is 3-[1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanal.
What is the SMILES notation for 3-[1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanal?
The canonical SMILES for 3-[1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanal is O=CC(=O)Cc1cn([C@H]2O[C@@H](CO)C(I)C2O)c(=O)[nH]c1=O.
What is the InChIKey of 3-[1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanal?
The InChIKey is GUCHRBURCNEXRJ-XVLZHWOZSA-N. The full InChI is InChI=1S/C12H13IN2O7/c13-8-7(4-17)22-11(9(8)19)15-2-5(1-6(18)3-16)10(20)14-12(15)21/h2-3,7-9,11,17,19H,1,4H2,(H,14,20,21)/t7-,8?,9?,11-/m0/s1.
What are the key properties of 3-[1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanal?
3-[1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanal has a molecular weight of 424.15 g/mol, XLogP of -2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanal is sourced from PubChem (CID 91323802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).