[(2S,4R,5R)-3-azido-4-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate

C20H23N5O6 — CID 134512130

IUPAC[(2S,4R,5R)-3-azido-4-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
SMILESCCO[C@@H]1C(N=[N+]=[N-])[C@@H](COC(=O)c2ccc(C)cc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C20H23N5O6/c1-4-29-16-15(23-24-21)14(10-30-19(27)13-7-5-11(2)6-8-13)31-18(16)25-9-12(3)17(26)22-20(25)28/h5-9,14-16,18H,4,10H2,1-3H3,(H,22,26,28)/t14-,15?,16-,18-/m1/s1
InChIKeyRUNCXQLRXJMHRE-ZXWBDNALSA-N
MW429.43 g/mol
LogP1.99
Rot. Bonds7

About [(2S,4R,5R)-3-azido-4-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate

[(2S,4R,5R)-3-azido-4-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 134512130) has the molecular formula C20H23N5O6 and a molecular weight of 429.43 g/mol. Its IUPAC name is [(2S,4R,5R)-3-azido-4-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2S,4R,5R)-3-azido-4-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
PubChem CID134512130
Molecular FormulaC20H23N5O6
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name[(2S,4R,5R)-3-azido-4-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
SMILESCCO[C@@H]1C(N=[N+]=[N-])[C@@H](COC(=O)c2ccc(C)cc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C20H23N5O6/c1-4-29-16-15(23-24-21)14(10-30-19(27)13-7-5-11(2)6-8-13)31-18(16)25-9-12(3)17(26)22-20(25)28/h5-9,14-16,18H,4,10H2,1-3H3,(H,22,26,28)/t14-,15?,16-,18-/m1/s1
InChIKeyRUNCXQLRXJMHRE-ZXWBDNALSA-N
XLogP1.99
TPSA148.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 155054014
[(2S,4R,5R)-3-azido-4-ethoxy-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate
CID 134512032
[(2R,3S,4R,5R)-3-acetyloxy-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 171361605
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11474199
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
[(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)-4-acetyloxy-3-azido-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3R,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3R,4R,5R)-3-azido-4-ethoxy-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3R,4R,5R)-3-azido-4-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4R,5R)-3-azido-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methyl 4-methylbenzoate;[(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl 4-methylbenzoate;ethyl prop-2-ynoate;5-methyl-5H-pyrimidine-2,4-dione
CID 157472981
[(2R,3R,4S,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 7565814
[(2S,4R,5S)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylideneoxolan-2-yl]methyl 4-methylbenzoate
CID 100995648
[(3aR,4R,6R,6aR)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-phenylbenzoate
CID 144735082
[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 54100196
[(2R,3S,4S,5R)-4-deuterio-3-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 25240946

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-3-azido-4-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2S,4R,5R)-3-azido-4-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate (CID 134512130) is [(2S,4R,5R)-3-azido-4-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2S,4R,5R)-3-azido-4-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2S,4R,5R)-3-azido-4-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate is CCO[C@@H]1C(N=[N+]=[N-])[C@@H](COC(=O)c2ccc(C)cc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,4R,5R)-3-azido-4-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is RUNCXQLRXJMHRE-ZXWBDNALSA-N. The full InChI is InChI=1S/C20H23N5O6/c1-4-29-16-15(23-24-21)14(10-30-19(27)13-7-5-11(2)6-8-13)31-18(16)25-9-12(3)17(26)22-20(25)28/h5-9,14-16,18H,4,10H2,1-3H3,(H,22,26,28)/t14-,15?,16-,18-/m1/s1.
What are the key properties of [(2S,4R,5R)-3-azido-4-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate?
[(2S,4R,5R)-3-azido-4-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 429.43 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-3-azido-4-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 134512130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).