[(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate

C24H22N4O8 — CID 10625008

IUPAC[(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@@H]1n1cnc(N)nc1=O
InChIInChI=1S/C24H22N4O8/c1-14(29)34-19-18(36-22(31)16-10-6-3-7-11-16)17(12-33-21(30)15-8-4-2-5-9-15)35-20(19)28-13-26-23(25)27-24(28)32/h2-11,13,17-20H,12H2,1H3,(H2,25,27,32)/t17-,18+,19-,20-/m0/s1
InChIKeyCCGALFAPXSYCLP-YRPNKDGESA-N
MW494.46 g/mol
LogP1.13
Rot. Bonds7

About [(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate

[(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate (PubChem CID 10625008) has the molecular formula C24H22N4O8 and a molecular weight of 494.46 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
PubChem CID10625008
Molecular FormulaC24H22N4O8
Molecular Weight494.46 g/mol
Exact Mass494.14
IUPAC Name[(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@@H]1n1cnc(N)nc1=O
InChIInChI=1S/C24H22N4O8/c1-14(29)34-19-18(36-22(31)16-10-6-3-7-11-16)17(12-33-21(30)15-8-4-2-5-9-15)35-20(19)28-13-26-23(25)27-24(28)32/h2-11,13,17-20H,12H2,1H3,(H2,25,27,32)/t17-,18+,19-,20-/m0/s1
InChIKeyCCGALFAPXSYCLP-YRPNKDGESA-N
XLogP1.13
TPSA161.93 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 10837334
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11376313
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl benzoate
CID 14652461
[(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,3S,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 125033423
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10257522
[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 75228927

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(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) is [(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate is CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@@H]1n1cnc(N)nc1=O.
What is the InChIKey of [(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is CCGALFAPXSYCLP-YRPNKDGESA-N. The full InChI is InChI=1S/C24H22N4O8/c1-14(29)34-19-18(36-22(31)16-10-6-3-7-11-16)17(12-33-21(30)15-8-4-2-5-9-15)35-20(19)28-13-26-23(25)27-24(28)32/h2-11,13,17-20H,12H2,1H3,(H2,25,27,32)/t17-,18+,19-,20-/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate?
[(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 494.46 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10625008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).