[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]propanoyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C20H24N3O10P — CID 53363638

IUPAC[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]propanoyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=C(Cc1ccccc1)NCCC(=O)c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C20H24N3O10P/c24-14(6-7-21-17(26)8-12-4-2-1-3-5-12)13-10-23(20(28)22-19(13)27)18-9-15(25)16(33-18)11-32-34(29,30)31/h1-5,10,15-16,18,25H,6-9,11H2,(H,21,26)(H,22,27,28)(H2,29,30,31)/t15-,16+,18+/m0/s1
InChIKeySUEPZKYGULRYBZ-LZLYRXPVSA-N
MW497.40 g/mol
LogP-0.77
Rot. Bonds10

About [(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]propanoyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]propanoyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 53363638) has the molecular formula C20H24N3O10P and a molecular weight of 497.40 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]propanoyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]propanoyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID53363638
Molecular FormulaC20H24N3O10P
Molecular Weight497.40 g/mol
Exact Mass497.12
IUPAC Name[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]propanoyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=C(Cc1ccccc1)NCCC(=O)c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C20H24N3O10P/c24-14(6-7-21-17(26)8-12-4-2-1-3-5-12)13-10-23(20(28)22-19(13)27)18-9-15(25)16(33-18)11-32-34(29,30)31/h1-5,10,15-16,18,25H,6-9,11H2,(H,21,26)(H,22,27,28)(H2,29,30,31)/t15-,16+,18+/m0/s1
InChIKeySUEPZKYGULRYBZ-LZLYRXPVSA-N
XLogP-0.77
TPSA197.25 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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,3S,5R)-3-hydroxy-5-[5-(2-methylpropylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 137350080
[(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-(4-phenylmethoxyphenyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90663791
CID 18531019
CID 18531019
[5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxycarbonylphosphinic acid
CID 14134624
[(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)-5-[5-(4-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90663794
[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl phosphono hydrogen phosphate
CID 127258039
3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(3-phenylpropyl)propanamide
CID 51360174

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]propanoyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(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) is [(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]propanoyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]propanoyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]propanoyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=C(Cc1ccccc1)NCCC(=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)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]propanoyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is SUEPZKYGULRYBZ-LZLYRXPVSA-N. The full InChI is InChI=1S/C20H24N3O10P/c24-14(6-7-21-17(26)8-12-4-2-1-3-5-12)13-10-23(20(28)22-19(13)27)18-9-15(25)16(33-18)11-32-34(29,30)31/h1-5,10,15-16,18,25H,6-9,11H2,(H,21,26)(H,22,27,28)(H2,29,30,31)/t15-,16+,18+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]propanoyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]propanoyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 497.40 g/mol, XLogP of -0.77, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]propanoyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 53363638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).