1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodo-1-methoxyethyl)pyrimidine-2,4-dione

C12H17IN2O7 — CID 46876830

IUPAC1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodo-1-methoxyethyl)pyrimidine-2,4-dione
SMILESCOC(CI)c1cn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H17IN2O7/c1-21-6(2-13)5-3-15(12(20)14-10(5)19)11-9(18)8(17)7(4-16)22-11/h3,6-9,11,16-18H,2,4H2,1H3,(H,14,19,20)/t6?,7-,8-,9-,11?/m1/s1
InChIKeyOJTJVXAUCCVCCE-PKNFABCVSA-N
MW428.18 g/mol
LogP-1.73
Rot. Bonds5

About 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodo-1-methoxyethyl)pyrimidine-2,4-dione

1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodo-1-methoxyethyl)pyrimidine-2,4-dione (PubChem CID 46876830) has the molecular formula C12H17IN2O7 and a molecular weight of 428.18 g/mol. Its IUPAC name is 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodo-1-methoxyethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodo-1-methoxyethyl)pyrimidine-2,4-dione
PubChem CID46876830
Molecular FormulaC12H17IN2O7
Molecular Weight428.18 g/mol
Exact Mass428.01
IUPAC Name1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodo-1-methoxyethyl)pyrimidine-2,4-dione
SMILESCOC(CI)c1cn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H17IN2O7/c1-21-6(2-13)5-3-15(12(20)14-10(5)19)11-9(18)8(17)7(4-16)22-11/h3,6-9,11,16-18H,2,4H2,1H3,(H,14,19,20)/t6?,7-,8-,9-,11?/m1/s1
InChIKeyOJTJVXAUCCVCCE-PKNFABCVSA-N
XLogP-1.73
TPSA134.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.18
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(2R)-3-iodo-2-methoxypropyl]pyrimidine-2,4-dione
CID 89080733
methyl (2R)-2-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetate
CID 172872890
methyl 2-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetate
CID 90230890
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-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-iodoethyl]cyanamide
CID 21148134
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3001487
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 46876101
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione
CID 56668073

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodo-1-methoxyethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodo-1-methoxyethyl)pyrimidine-2,4-dione (CID 46876830) is 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodo-1-methoxyethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodo-1-methoxyethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodo-1-methoxyethyl)pyrimidine-2,4-dione is COC(CI)c1cn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodo-1-methoxyethyl)pyrimidine-2,4-dione?
The InChIKey is OJTJVXAUCCVCCE-PKNFABCVSA-N. The full InChI is InChI=1S/C12H17IN2O7/c1-21-6(2-13)5-3-15(12(20)14-10(5)19)11-9(18)8(17)7(4-16)22-11/h3,6-9,11,16-18H,2,4H2,1H3,(H,14,19,20)/t6?,7-,8-,9-,11?/m1/s1.
What are the key properties of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodo-1-methoxyethyl)pyrimidine-2,4-dione?
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodo-1-methoxyethyl)pyrimidine-2,4-dione has a molecular weight of 428.18 g/mol, XLogP of -1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodo-1-methoxyethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 46876830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).