[(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate

C11H15N2O9P — CID 102301531

IUPAC[(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate
SMILESCc1cn([C@@H]2O[C@@]3(CO)COC2[C@@H]3OP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C11H15N2O9P/c1-5-2-13(10(16)12-8(5)15)9-6-7(22-23(17,18)19)11(3-14,21-9)4-20-6/h2,6-7,9,14H,3-4H2,1H3,(H,12,15,16)(H2,17,18,19)/t6?,7-,9+,11-/m0/s1
InChIKeyNQUKZHLFMPDJCE-JAQZQLGHSA-N
MW350.22 g/mol
LogP-2.02
Rot. Bonds4

About [(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate

[(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate (PubChem CID 102301531) has the molecular formula C11H15N2O9P and a molecular weight of 350.22 g/mol. Its IUPAC name is [(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate
PubChem CID102301531
Molecular FormulaC11H15N2O9P
Molecular Weight350.22 g/mol
Exact Mass350.05
IUPAC Name[(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate
SMILESCc1cn([C@@H]2O[C@@]3(CO)COC2[C@@H]3OP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C11H15N2O9P/c1-5-2-13(10(16)12-8(5)15)9-6-7(22-23(17,18)19)11(3-14,21-9)4-20-6/h2,6-7,9,14H,3-4H2,1H3,(H,12,15,16)(H2,17,18,19)/t6?,7-,9+,11-/m0/s1
InChIKeyNQUKZHLFMPDJCE-JAQZQLGHSA-N
XLogP-2.02
TPSA160.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate
CID 23729557
1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495452
1-[(1S,3R)-7-butoxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495451
2-[(1S,3R,4S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]acetic acid
CID 174071290
[(1S,4S,7S)-1-(hydroxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate
CID 166851331
1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 174149039
1-[8-hydroxy-5-(hydroxymethyl)-3-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 175709494
[(2R,3S,5R)-2-(2-aminoethyl)-2-(hydroxymethyl)-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 132572560
5-methyl-1-[(1S,3S,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 15374268
[(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
CID 153434502
1-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;yttrium
CID 58667787
5-methyl-1-[(1R,3S,4R,7S)-7-[methyl(phosphoroso)boranyl]-1-[[methyl(phosphoroso)boranyl]methyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 167542295

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate?
The IUPAC name of [(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate (CID 102301531) is [(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate.
What is the SMILES notation for [(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate?
The canonical SMILES for [(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate is Cc1cn([C@@H]2O[C@@]3(CO)COC2[C@@H]3OP(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of [(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate?
The InChIKey is NQUKZHLFMPDJCE-JAQZQLGHSA-N. The full InChI is InChI=1S/C11H15N2O9P/c1-5-2-13(10(16)12-8(5)15)9-6-7(22-23(17,18)19)11(3-14,21-9)4-20-6/h2,6-7,9,14H,3-4H2,1H3,(H,12,15,16)(H2,17,18,19)/t6?,7-,9+,11-/m0/s1.
What are the key properties of [(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate?
[(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate has a molecular weight of 350.22 g/mol, XLogP of -2.02, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate is sourced from PubChem (CID 102301531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).