[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

C17H20N3O10P — CID 158464255

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=C(COc1ccccc1)Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C17H20N3O10P/c21-13(9-28-10-4-2-1-3-5-10)18-12-6-7-20(17(24)19-12)16-15(23)14(22)11(30-16)8-29-31(25,26)27/h1-7,11,14-16,22-23H,8-9H2,(H2,25,26,27)(H,18,19,21,24)/t11-,14-,15-,16-/m1/s1
InChIKeyGEJHHXKTPWOMKS-RAEVTNRLSA-N
MW457.33 g/mol
LogP-1.01
Rot. Bonds8

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 158464255) has the molecular formula C17H20N3O10P and a molecular weight of 457.33 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID158464255
Molecular FormulaC17H20N3O10P
Molecular Weight457.33 g/mol
Exact Mass457.09
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=C(COc1ccccc1)Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C17H20N3O10P/c21-13(9-28-10-4-2-1-3-5-10)18-12-6-7-20(17(24)19-12)16-15(23)14(22)11(30-16)8-29-31(25,26)27/h1-7,11,14-16,22-23H,8-9H2,(H2,25,26,27)(H,18,19,21,24)/t11-,14-,15-,16-/m1/s1
InChIKeyGEJHHXKTPWOMKS-RAEVTNRLSA-N
XLogP-1.01
TPSA189.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-[4-[(2-fluorobenzoyl)amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 158464253
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(nonadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 149150003
[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 176874079
[(2R,3S,4R,5R)-5-[4-(henicosanoylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 86735659
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 53308272
azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 155167342
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl](2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172874092
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid
CID 25233145
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 158464255) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is O=C(COc1ccccc1)Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is GEJHHXKTPWOMKS-RAEVTNRLSA-N. The full InChI is InChI=1S/C17H20N3O10P/c21-13(9-28-10-4-2-1-3-5-10)18-12-6-7-20(17(24)19-12)16-15(23)14(22)11(30-16)8-29-31(25,26)27/h1-7,11,14-16,22-23H,8-9H2,(H2,25,26,27)(H,18,19,21,24)/t11-,14-,15-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 457.33 g/mol, XLogP of -1.01, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 158464255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).