1-[5-(2,4-dioxopyrimidin-1-yl)-3-[methoxy(methyl)-λ3-iodanyl]oxolan-2-yl]ethyl dihydrogen phosphate

C12H20IN2O8P — CID 166548092

IUPAC1-[5-(2,4-dioxopyrimidin-1-yl)-3-[methoxy(methyl)-λ3-iodanyl]oxolan-2-yl]ethyl dihydrogen phosphate
SMILESCOI(C)C1CC(n2ccc(=O)[nH]c2=O)OC1C(C)OP(=O)(O)O
InChIInChI=1S/C12H20IN2O8P/c1-7(23-24(18,19)20)11-8(13(2)21-3)6-10(22-11)15-5-4-9(16)14-12(15)17/h4-5,7-8,10-11H,6H2,1-3H3,(H,14,16,17)(H2,18,19,20)
InChIKeyKAXFGXCTAWMMPQ-UHFFFAOYSA-N
MW478.18 g/mol
LogP0.39
Rot. Bonds6

About 1-[5-(2,4-dioxopyrimidin-1-yl)-3-[methoxy(methyl)-λ3-iodanyl]oxolan-2-yl]ethyl dihydrogen phosphate

1-[5-(2,4-dioxopyrimidin-1-yl)-3-[methoxy(methyl)-λ3-iodanyl]oxolan-2-yl]ethyl dihydrogen phosphate (PubChem CID 166548092) has the molecular formula C12H20IN2O8P and a molecular weight of 478.18 g/mol. Its IUPAC name is 1-[5-(2,4-dioxopyrimidin-1-yl)-3-[methoxy(methyl)-λ3-iodanyl]oxolan-2-yl]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name1-[5-(2,4-dioxopyrimidin-1-yl)-3-[methoxy(methyl)-λ3-iodanyl]oxolan-2-yl]ethyl dihydrogen phosphate
PubChem CID166548092
Molecular FormulaC12H20IN2O8P
Molecular Weight478.18 g/mol
Exact Mass478.00
IUPAC Name1-[5-(2,4-dioxopyrimidin-1-yl)-3-[methoxy(methyl)-λ3-iodanyl]oxolan-2-yl]ethyl dihydrogen phosphate
SMILESCOI(C)C1CC(n2ccc(=O)[nH]c2=O)OC1C(C)OP(=O)(O)O
InChIInChI=1S/C12H20IN2O8P/c1-7(23-24(18,19)20)11-8(13(2)21-3)6-10(22-11)15-5-4-9(16)14-12(15)17/h4-5,7-8,10-11H,6H2,1-3H3,(H,14,16,17)(H2,18,19,20)
InChIKeyKAXFGXCTAWMMPQ-UHFFFAOYSA-N
XLogP0.39
TPSA140.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.18
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate
CID 122600466
1-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 139337736
1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 126576968
1-[(2R,4S,5S)-5-[(S)-chloro(hydroxy)methyl]-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 54367159
1-[(2R,5S)-5-[chloro(hydroxy)methyl]-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 67732012
1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953347
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] methyl hydrogen phosphate
CID 58319643
[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid
CID 123287690
1-[4,5-bis(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123691114
[(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 174149552
[5-(2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid
CID 170081776
1-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]pyrimidine-2,4-dione
CID 57243350

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-dioxopyrimidin-1-yl)-3-[methoxy(methyl)-λ3-iodanyl]oxolan-2-yl]ethyl dihydrogen phosphate?
The IUPAC name of 1-[5-(2,4-dioxopyrimidin-1-yl)-3-[methoxy(methyl)-λ3-iodanyl]oxolan-2-yl]ethyl dihydrogen phosphate (CID 166548092) is 1-[5-(2,4-dioxopyrimidin-1-yl)-3-[methoxy(methyl)-λ3-iodanyl]oxolan-2-yl]ethyl dihydrogen phosphate.
What is the SMILES notation for 1-[5-(2,4-dioxopyrimidin-1-yl)-3-[methoxy(methyl)-λ3-iodanyl]oxolan-2-yl]ethyl dihydrogen phosphate?
The canonical SMILES for 1-[5-(2,4-dioxopyrimidin-1-yl)-3-[methoxy(methyl)-λ3-iodanyl]oxolan-2-yl]ethyl dihydrogen phosphate is COI(C)C1CC(n2ccc(=O)[nH]c2=O)OC1C(C)OP(=O)(O)O.
What is the InChIKey of 1-[5-(2,4-dioxopyrimidin-1-yl)-3-[methoxy(methyl)-λ3-iodanyl]oxolan-2-yl]ethyl dihydrogen phosphate?
The InChIKey is KAXFGXCTAWMMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20IN2O8P/c1-7(23-24(18,19)20)11-8(13(2)21-3)6-10(22-11)15-5-4-9(16)14-12(15)17/h4-5,7-8,10-11H,6H2,1-3H3,(H,14,16,17)(H2,18,19,20).
What are the key properties of 1-[5-(2,4-dioxopyrimidin-1-yl)-3-[methoxy(methyl)-λ3-iodanyl]oxolan-2-yl]ethyl dihydrogen phosphate?
1-[5-(2,4-dioxopyrimidin-1-yl)-3-[methoxy(methyl)-λ3-iodanyl]oxolan-2-yl]ethyl dihydrogen phosphate has a molecular weight of 478.18 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-dioxopyrimidin-1-yl)-3-[methoxy(methyl)-λ3-iodanyl]oxolan-2-yl]ethyl dihydrogen phosphate is sourced from PubChem (CID 166548092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).