[(2R,3S,5R)-5-[5-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C17H19N2O10P — CID 90663251

IUPAC[(2R,3S,5R)-5-[5-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCC1=C(C)C(=O)C(c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)=CC1=O
InChIInChI=1S/C17H19N2O10P/c1-7-8(2)15(22)9(3-11(7)20)10-5-19(17(24)18-16(10)23)14-4-12(21)13(29-14)6-28-30(25,26)27/h3,5,12-14,21H,4,6H2,1-2H3,(H,18,23,24)(H2,25,26,27)/t12-,13+,14+/m0/s1
InChIKeyPOWXBBNMDWEACG-BFHYXJOUSA-N
MW442.32 g/mol
LogP-0.83
Rot. Bonds5

About [(2R,3S,5R)-5-[5-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-5-[5-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 90663251) has the molecular formula C17H19N2O10P and a molecular weight of 442.32 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[5-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[5-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID90663251
Molecular FormulaC17H19N2O10P
Molecular Weight442.32 g/mol
Exact Mass442.08
IUPAC Name[(2R,3S,5R)-5-[5-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCC1=C(C)C(=O)C(c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)=CC1=O
InChIInChI=1S/C17H19N2O10P/c1-7-8(2)15(22)9(3-11(7)20)10-5-19(17(24)18-16(10)23)14-4-12(21)13(29-14)6-28-30(25,26)27/h3,5,12-14,21H,4,6H2,1-2H3,(H,18,23,24)(H2,25,26,27)/t12-,13+,14+/m0/s1
InChIKeyPOWXBBNMDWEACG-BFHYXJOUSA-N
XLogP-0.83
TPSA185.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
CID 18531019
CID 18531019
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
hydroxymethyl-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 10382350
[(2R,3S,5R)-5-[5-(4-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90663794
2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 67605340
1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 162821765
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;2-methoxyacetic acid
CID 67607703
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphate
CID 172897616

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[5-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-[5-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 90663251) is [(2R,3S,5R)-5-[5-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-[5-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-[5-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is CC1=C(C)C(=O)C(c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)=CC1=O.
What is the InChIKey of [(2R,3S,5R)-5-[5-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is POWXBBNMDWEACG-BFHYXJOUSA-N. The full InChI is InChI=1S/C17H19N2O10P/c1-7-8(2)15(22)9(3-11(7)20)10-5-19(17(24)18-16(10)23)14-4-12(21)13(29-14)6-28-30(25,26)27/h3,5,12-14,21H,4,6H2,1-2H3,(H,18,23,24)(H2,25,26,27)/t12-,13+,14+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[5-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-[5-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 442.32 g/mol, XLogP of -0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[5-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 90663251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).