[2-[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1,3-diphenylpropan-2-yl] dihydrogen phosphate

C24H25N2O7P — CID 57366885

IUPAC[2-[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1,3-diphenylpropan-2-yl] dihydrogen phosphate
SMILESCc1cn([C@H]2C=C[C@@H](C(Cc3ccccc3)(Cc3ccccc3)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C24H25N2O7P/c1-17-16-26(23(28)25-22(17)27)21-13-12-20(32-21)24(33-34(29,30)31,14-18-8-4-2-5-9-18)15-19-10-6-3-7-11-19/h2-13,16,20-21H,14-15H2,1H3,(H,25,27,28)(H2,29,30,31)/t20-,21+/m0/s1
InChIKeyLVFDVOSDUIMQSP-LEWJYISDSA-N
MW484.45 g/mol
LogP2.63
Rot. Bonds8

About [2-[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1,3-diphenylpropan-2-yl] dihydrogen phosphate

[2-[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1,3-diphenylpropan-2-yl] dihydrogen phosphate (PubChem CID 57366885) has the molecular formula C24H25N2O7P and a molecular weight of 484.45 g/mol. Its IUPAC name is [2-[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1,3-diphenylpropan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1,3-diphenylpropan-2-yl] dihydrogen phosphate
PubChem CID57366885
Molecular FormulaC24H25N2O7P
Molecular Weight484.45 g/mol
Exact Mass484.14
IUPAC Name[2-[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1,3-diphenylpropan-2-yl] dihydrogen phosphate
SMILESCc1cn([C@H]2C=C[C@@H](C(Cc3ccccc3)(Cc3ccccc3)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C24H25N2O7P/c1-17-16-26(23(28)25-22(17)27)21-13-12-20(32-21)24(33-34(29,30)31,14-18-8-4-2-5-9-18)15-19-10-6-3-7-11-19/h2-13,16,20-21H,14-15H2,1H3,(H,25,27,28)(H2,29,30,31)/t20-,21+/m0/s1
InChIKeyLVFDVOSDUIMQSP-LEWJYISDSA-N
XLogP2.63
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate
CID 169257154
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate
CID 14428320
5-methyl-1-[(5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 139721718
[(5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphono hydrogen phosphate
CID 170224308
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate
CID 10255754
1-[(2R,5R)-5-(dimethoxyphosphorylmethoxy)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 14861968
tert-butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate
CID 101208050
1-[(2S,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 727961
1-[(2R,5S)-5-(hydroxy(113C)methyl)-(2,3,4,5-13C4)2,5-dihydrofuran-2-yl]-5-methyl(613C,1,3-15N2)pyrimidine-2,4-dione
CID 11042603
methyl 2-[(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
CID 56849747
5-methyl-1-[(2R,5S)-5-(phosphorosooxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 134564739
[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate
CID 163842595

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1,3-diphenylpropan-2-yl] dihydrogen phosphate?
The IUPAC name of [2-[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1,3-diphenylpropan-2-yl] dihydrogen phosphate (CID 57366885) is [2-[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1,3-diphenylpropan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [2-[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1,3-diphenylpropan-2-yl] dihydrogen phosphate?
The canonical SMILES for [2-[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1,3-diphenylpropan-2-yl] dihydrogen phosphate is Cc1cn([C@H]2C=C[C@@H](C(Cc3ccccc3)(Cc3ccccc3)OP(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1,3-diphenylpropan-2-yl] dihydrogen phosphate?
The InChIKey is LVFDVOSDUIMQSP-LEWJYISDSA-N. The full InChI is InChI=1S/C24H25N2O7P/c1-17-16-26(23(28)25-22(17)27)21-13-12-20(32-21)24(33-34(29,30)31,14-18-8-4-2-5-9-18)15-19-10-6-3-7-11-19/h2-13,16,20-21H,14-15H2,1H3,(H,25,27,28)(H2,29,30,31)/t20-,21+/m0/s1.
What are the key properties of [2-[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1,3-diphenylpropan-2-yl] dihydrogen phosphate?
[2-[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1,3-diphenylpropan-2-yl] dihydrogen phosphate has a molecular weight of 484.45 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1,3-diphenylpropan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 57366885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).