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

C14H22N3O9P — CID 137350080

IUPAC[(2R,3S,5R)-3-hydroxy-5-[5-(2-methylpropylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(C)CNC(=O)c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C14H22N3O9P/c1-7(2)4-15-12(19)8-5-17(14(21)16-13(8)20)11-3-9(18)10(26-11)6-25-27(22,23)24/h5,7,9-11,18H,3-4,6H2,1-2H3,(H,15,19)(H,16,20,21)(H2,22,23,24)/t9-,10+,11+/m0/s1
InChIKeyMVIGTWKPLCSGIV-HBNTYKKESA-N
MW407.32 g/mol
LogP-1.32
Rot. Bonds7

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

[(2R,3S,5R)-3-hydroxy-5-[5-(2-methylpropylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 137350080) has the molecular formula C14H22N3O9P and a molecular weight of 407.32 g/mol. Its IUPAC name is [(2R,3S,5R)-3-hydroxy-5-[5-(2-methylpropylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-hydroxy-5-[5-(2-methylpropylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID137350080
Molecular FormulaC14H22N3O9P
Molecular Weight407.32 g/mol
Exact Mass407.11
IUPAC Name[(2R,3S,5R)-3-hydroxy-5-[5-(2-methylpropylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(C)CNC(=O)c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C14H22N3O9P/c1-7(2)4-15-12(19)8-5-17(14(21)16-13(8)20)11-3-9(18)10(26-11)6-25-27(22,23)24/h5,7,9-11,18H,3-4,6H2,1-2H3,(H,15,19)(H,16,20,21)(H2,22,23,24)/t9-,10+,11+/m0/s1
InChIKeyMVIGTWKPLCSGIV-HBNTYKKESA-N
XLogP-1.32
TPSA180.18 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 5-1.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 162821765
[(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
[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]propanoyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 53363638
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;2-methoxyacetic acid
CID 67607703
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 14769168
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
[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 57496821
[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphonic acid
CID 14408973
[(2R,3S,5R)-5-[5-(4-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90663794

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-hydroxy-5-[5-(2-methylpropylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-3-hydroxy-5-[5-(2-methylpropylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 137350080) is [(2R,3S,5R)-3-hydroxy-5-[5-(2-methylpropylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-3-hydroxy-5-[5-(2-methylpropylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-3-hydroxy-5-[5-(2-methylpropylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is CC(C)CNC(=O)c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,5R)-3-hydroxy-5-[5-(2-methylpropylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is MVIGTWKPLCSGIV-HBNTYKKESA-N. The full InChI is InChI=1S/C14H22N3O9P/c1-7(2)4-15-12(19)8-5-17(14(21)16-13(8)20)11-3-9(18)10(26-11)6-25-27(22,23)24/h5,7,9-11,18H,3-4,6H2,1-2H3,(H,15,19)(H,16,20,21)(H2,22,23,24)/t9-,10+,11+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-hydroxy-5-[5-(2-methylpropylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-3-hydroxy-5-[5-(2-methylpropylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 407.32 g/mol, XLogP of -1.32, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-hydroxy-5-[5-(2-methylpropylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 137350080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).