[(2R,3S,4R,5R)-3,4-diacetyloxy-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

C22H23N5O9 — CID 175676965

IUPAC[(2R,3S,4R,5R)-3,4-diacetyloxy-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@](CN=[N+]=[N-])(COC(=O)c2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C22H23N5O9/c1-12-9-27(21(32)25-18(12)30)19-16(34-13(2)28)17(35-14(3)29)22(36-19,10-24-26-23)11-33-20(31)15-7-5-4-6-8-15/h4-9,16-17,19H,10-11H2,1-3H3,(H,25,30,32)/t16-,17+,19-,22-/m1/s1
InChIKeyJTAFWDUOUAHYRN-ZRAXVTTISA-N
MW501.45 g/mol
LogP1.14
Rot. Bonds8

About [(2R,3S,4R,5R)-3,4-diacetyloxy-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

[(2R,3S,4R,5R)-3,4-diacetyloxy-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 175676965) has the molecular formula C22H23N5O9 and a molecular weight of 501.45 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-diacetyloxy-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-diacetyloxy-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID175676965
Molecular FormulaC22H23N5O9
Molecular Weight501.45 g/mol
Exact Mass501.15
IUPAC Name[(2R,3S,4R,5R)-3,4-diacetyloxy-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@](CN=[N+]=[N-])(COC(=O)c2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C22H23N5O9/c1-12-9-27(21(32)25-18(12)30)19-16(34-13(2)28)17(35-14(3)29)22(36-19,10-24-26-23)11-33-20(31)15-7-5-4-6-8-15/h4-9,16-17,19H,10-11H2,1-3H3,(H,25,30,32)/t16-,17+,19-,22-/m1/s1
InChIKeyJTAFWDUOUAHYRN-ZRAXVTTISA-N
XLogP1.14
TPSA191.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.45
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 175155742
[(2S,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 155054014
[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 54100196
[(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 15476981
[(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 101035848
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
1-[(2R,5R)-3-azido-5-(azidomethyl)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118258687
[(2R,3S,4R,5R)-3-acetyloxy-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 171361605
[3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate
CID 24769854
[(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate
CID 176641454
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11474199

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 175676965) is [(2R,3S,4R,5R)-3,4-diacetyloxy-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-diacetyloxy-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-diacetyloxy-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is CC(=O)O[C@H]1[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@](CN=[N+]=[N-])(COC(=O)c2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-diacetyloxy-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is JTAFWDUOUAHYRN-ZRAXVTTISA-N. The full InChI is InChI=1S/C22H23N5O9/c1-12-9-27(21(32)25-18(12)30)19-16(34-13(2)28)17(35-14(3)29)22(36-19,10-24-26-23)11-33-20(31)15-7-5-4-6-8-15/h4-9,16-17,19H,10-11H2,1-3H3,(H,25,30,32)/t16-,17+,19-,22-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-diacetyloxy-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
[(2R,3S,4R,5R)-3,4-diacetyloxy-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 501.45 g/mol, XLogP of 1.14, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-diacetyloxy-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 175676965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).