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

C25H25N3O7 — CID 118149123

IUPAC[(2R,3S,5R)-5-(4-amino-5-methoxy-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@@H](n2cc(OC)c(N)nc2=O)C(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H25N3O7/c1-3-17-19(34-23(29)15-10-6-4-7-11-15)20(35-24(30)16-12-8-5-9-13-16)22(33-17)28-14-18(32-2)21(26)27-25(28)31/h4-14,17,19-20,22H,3H2,1-2H3,(H2,26,27,31)/t17-,19+,20?,22-/m1/s1
InChIKeyWMCZTOYDUGMSED-MKSOCRHZSA-N
MW479.49 g/mol
LogP2.59
Rot. Bonds7

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

[(2R,3S,5R)-5-(4-amino-5-methoxy-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate (PubChem CID 118149123) has the molecular formula C25H25N3O7 and a molecular weight of 479.49 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-5-methoxy-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-5-methoxy-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
PubChem CID118149123
Molecular FormulaC25H25N3O7
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC Name[(2R,3S,5R)-5-(4-amino-5-methoxy-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@@H](n2cc(OC)c(N)nc2=O)C(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H25N3O7/c1-3-17-19(34-23(29)15-10-6-4-7-11-15)20(35-24(30)16-12-8-5-9-13-16)22(33-17)28-14-18(32-2)21(26)27-25(28)31/h4-14,17,19-20,22H,3H2,1-2H3,(H2,26,27,31)/t17-,19+,20?,22-/m1/s1
InChIKeyWMCZTOYDUGMSED-MKSOCRHZSA-N
XLogP2.59
TPSA131.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3R,4R)-5-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041815
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-ethyl-4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14135541
[(2R,4S,5R)-3,4-dibenzoyloxy-5-[5-methoxy-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 90231010
[(2R,3S,5R)-5-(6-amino-2-chloropurin-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 58049086
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284
[(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-thiophen-3-ylpyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 100925590
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11376313
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 125033423
[(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10625008
[(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate
CID 121391376
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10257522
[(2R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107501

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-5-methoxy-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-5-methoxy-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate (CID 118149123) is [(2R,3S,5R)-5-(4-amino-5-methoxy-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-5-methoxy-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-5-methoxy-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate is CC[C@H]1O[C@@H](n2cc(OC)c(N)nc2=O)C(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-5-methoxy-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate?
The InChIKey is WMCZTOYDUGMSED-MKSOCRHZSA-N. The full InChI is InChI=1S/C25H25N3O7/c1-3-17-19(34-23(29)15-10-6-4-7-11-15)20(35-24(30)16-12-8-5-9-13-16)22(33-17)28-14-18(32-2)21(26)27-25(28)31/h4-14,17,19-20,22H,3H2,1-2H3,(H2,26,27,31)/t17-,19+,20?,22-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-5-methoxy-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate?
[(2R,3S,5R)-5-(4-amino-5-methoxy-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate has a molecular weight of 479.49 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-5-methoxy-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate is sourced from PubChem (CID 118149123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).