[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate

C17H19N3O6 — CID 54550245

IUPAC[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
SMILESNc1ccn([C@@H]2O[C@H](COC(=O)Cc3ccccc3)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C17H19N3O6/c18-12-6-7-20(17(24)19-12)16-15(23)14(22)11(26-16)9-25-13(21)8-10-4-2-1-3-5-10/h1-7,11,14-16,22-23H,8-9H2,(H2,18,19,24)/t11-,14-,15+,16-/m1/s1
InChIKeyZJJODTVQRKYXMC-BQDHKBFISA-N
MW361.35 g/mol
LogP-0.77
Rot. Bonds5

About [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate (PubChem CID 54550245) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
PubChem CID54550245
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
SMILESNc1ccn([C@@H]2O[C@H](COC(=O)Cc3ccccc3)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C17H19N3O6/c18-12-6-7-20(17(24)19-12)16-15(23)14(22)11(26-16)9-25-13(21)8-10-4-2-1-3-5-10/h1-7,11,14-16,22-23H,8-9H2,(H2,18,19,24)/t11-,14-,15+,16-/m1/s1
InChIKeyZJJODTVQRKYXMC-BQDHKBFISA-N
XLogP-0.77
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate with MolForge

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Related Compounds

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate;hydrochloride
CID 90678028
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-aminobutanoate
CID 59612645
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 51001503
[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzyl hydrogen phosphate
CID 59007624
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate
CID 22792059
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate
CID 58492713
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22795074
4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 23276193
[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 124526324
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate;hydrochloride
CID 22792058
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54100591

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate?
The IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate (CID 54550245) is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate?
The canonical SMILES for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate is Nc1ccn([C@@H]2O[C@H](COC(=O)Cc3ccccc3)[C@@H](O)[C@@H]2O)c(=O)n1.
What is the InChIKey of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate?
The InChIKey is ZJJODTVQRKYXMC-BQDHKBFISA-N. The full InChI is InChI=1S/C17H19N3O6/c18-12-6-7-20(17(24)19-12)16-15(23)14(22)11(26-16)9-25-13(21)8-10-4-2-1-3-5-10/h1-7,11,14-16,22-23H,8-9H2,(H2,18,19,24)/t11-,14-,15+,16-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate?
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate has a molecular weight of 361.35 g/mol, XLogP of -0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate is sourced from PubChem (CID 54550245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).