[(3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate

C15H15N3O5 — CID 67965834

IUPAC[(3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate
SMILESNc1ccn([C@@H]2OC[C@H](OC(=O)c3ccccc3)[C@H]2O)c(=O)n1
InChIInChI=1S/C15H15N3O5/c16-11-6-7-18(15(21)17-11)13-12(19)10(8-22-13)23-14(20)9-4-2-1-3-5-9/h1-7,10,12-13,19H,8H2,(H2,16,17,21)/t10-,12+,13+/m0/s1
InChIKeyGSYXBLXYCIFWNO-CYZMBNFOSA-N
MW317.30 g/mol
LogP-0.06
Rot. Bonds3

About [(3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate

[(3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate (PubChem CID 67965834) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is [(3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate
PubChem CID67965834
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name[(3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate
SMILESNc1ccn([C@@H]2OC[C@H](OC(=O)c3ccccc3)[C@H]2O)c(=O)n1
InChIInChI=1S/C15H15N3O5/c16-11-6-7-18(15(21)17-11)13-12(19)10(8-22-13)23-14(20)9-4-2-1-3-5-9/h1-7,10,12-13,19H,8H2,(H2,16,17,21)/t10-,12+,13+/m0/s1
InChIKeyGSYXBLXYCIFWNO-CYZMBNFOSA-N
XLogP-0.06
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284
[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate
CID 69098034
4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxyamino)oxolan-2-yl]pyrimidin-2-one;benzoic acid
CID 173051692
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate
CID 15612713
[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 175034857
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 129150056
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 57011144
1-[(4aR,6R,7R,8R,9R,9aS)-7,8,9-trihydroxy-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-6-yl]-4-aminopyrimidin-2-one
CID 58940489
[(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
[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2-fluorooxolan-2-yl]methyl benzoate
CID 166734210
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate
CID 22792059
N-[1-[(2S,3R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 98067194

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate?
The IUPAC name of [(3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate (CID 67965834) is [(3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate.
What is the SMILES notation for [(3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate?
The canonical SMILES for [(3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate is Nc1ccn([C@@H]2OC[C@H](OC(=O)c3ccccc3)[C@H]2O)c(=O)n1.
What is the InChIKey of [(3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate?
The InChIKey is GSYXBLXYCIFWNO-CYZMBNFOSA-N. The full InChI is InChI=1S/C15H15N3O5/c16-11-6-7-18(15(21)17-11)13-12(19)10(8-22-13)23-14(20)9-4-2-1-3-5-9/h1-7,10,12-13,19H,8H2,(H2,16,17,21)/t10-,12+,13+/m0/s1.
What are the key properties of [(3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate?
[(3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate has a molecular weight of 317.30 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate is sourced from PubChem (CID 67965834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).