[3-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate

C10H13N2O7P — CID 123393210

IUPAC[3-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate
SMILESCC1C2C(OC1n1ccc(=O)[nH]c1=O)C2OP(=O)(O)O
InChIInChI=1S/C10H13N2O7P/c1-4-6-7(8(6)19-20(15,16)17)18-9(4)12-3-2-5(13)11-10(12)14/h2-4,6-9H,1H3,(H,11,13,14)(H2,15,16,17)
InChIKeyLUDOUCOHIIXSGC-UHFFFAOYSA-N
MW304.20 g/mol
LogP-0.82
Rot. Bonds3

About [3-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate

[3-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate (PubChem CID 123393210) has the molecular formula C10H13N2O7P and a molecular weight of 304.20 g/mol. Its IUPAC name is [3-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate
PubChem CID123393210
Molecular FormulaC10H13N2O7P
Molecular Weight304.20 g/mol
Exact Mass304.05
IUPAC Name[3-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate
SMILESCC1C2C(OC1n1ccc(=O)[nH]c1=O)C2OP(=O)(O)O
InChIInChI=1S/C10H13N2O7P/c1-4-6-7(8(6)19-20(15,16)17)18-9(4)12-3-2-5(13)11-10(12)14/h2-4,6-9H,1H3,(H,11,13,14)(H2,15,16,17)
InChIKeyLUDOUCOHIIXSGC-UHFFFAOYSA-N
XLogP-0.82
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 126968626
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 57130865
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 153213214
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 68506781
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]oxymethyl-methoxyphosphinic acid
CID 174224091
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167713224
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3274683
Uridine 5'-monophosphate, disodium salt
CID 123134060
azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 174951167
[(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate
CID 122600466

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate?
The IUPAC name of [3-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate (CID 123393210) is [3-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate.
What is the SMILES notation for [3-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate?
The canonical SMILES for [3-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate is CC1C2C(OC1n1ccc(=O)[nH]c1=O)C2OP(=O)(O)O.
What is the InChIKey of [3-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate?
The InChIKey is LUDOUCOHIIXSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2O7P/c1-4-6-7(8(6)19-20(15,16)17)18-9(4)12-3-2-5(13)11-10(12)14/h2-4,6-9H,1H3,(H,11,13,14)(H2,15,16,17).
What are the key properties of [3-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate?
[3-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate has a molecular weight of 304.20 g/mol, XLogP of -0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate is sourced from PubChem (CID 123393210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).