[(2R,3S,5R)-2-(ethoxymethyl)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

C13H21N2O9P — CID 102397517

IUPAC[(2R,3S,5R)-2-(ethoxymethyl)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCCOC[C@]1(COP(=O)(O)O)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C13H21N2O9P/c1-3-22-6-13(7-23-25(19,20)21)9(16)4-10(24-13)15-5-8(2)11(17)14-12(15)18/h5,9-10,16H,3-4,6-7H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t9-,10+,13+/m0/s1
InChIKeyUIQVTYIBTMQPAA-OPQQBVKSSA-N
MW380.29 g/mol
LogP-0.99
Rot. Bonds7

About [(2R,3S,5R)-2-(ethoxymethyl)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-2-(ethoxymethyl)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 102397517) has the molecular formula C13H21N2O9P and a molecular weight of 380.29 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(ethoxymethyl)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-(ethoxymethyl)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID102397517
Molecular FormulaC13H21N2O9P
Molecular Weight380.29 g/mol
Exact Mass380.10
IUPAC Name[(2R,3S,5R)-2-(ethoxymethyl)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCCOC[C@]1(COP(=O)(O)O)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C13H21N2O9P/c1-3-22-6-13(7-23-25(19,20)21)9(16)4-10(24-13)15-5-8(2)11(17)14-12(15)18/h5,9-10,16H,3-4,6-7H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t9-,10+,13+/m0/s1
InChIKeyUIQVTYIBTMQPAA-OPQQBVKSSA-N
XLogP-0.99
TPSA160.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 5-0.99
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,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
[(3R,5S)-4-fluoro-3-hydroxy-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 145106020
[difluoro-[(2R,3S,5R)-2-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] dihydrogen phosphate
CID 68508456
N-[2-[(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]acetamide
CID 101024829
1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90704057
[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 57496821
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
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22881731

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-(ethoxymethyl)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-2-(ethoxymethyl)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 102397517) is [(2R,3S,5R)-2-(ethoxymethyl)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-2-(ethoxymethyl)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-2-(ethoxymethyl)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is CCOC[C@]1(COP(=O)(O)O)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of [(2R,3S,5R)-2-(ethoxymethyl)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is UIQVTYIBTMQPAA-OPQQBVKSSA-N. The full InChI is InChI=1S/C13H21N2O9P/c1-3-22-6-13(7-23-25(19,20)21)9(16)4-10(24-13)15-5-8(2)11(17)14-12(15)18/h5,9-10,16H,3-4,6-7H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t9-,10+,13+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-(ethoxymethyl)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-2-(ethoxymethyl)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 380.29 g/mol, XLogP of -0.99, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-(ethoxymethyl)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 102397517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).