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

C14H17N5O7 — CID 171361605

IUPAC[(2R,3S,4R,5R)-3-acetyloxy-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](N=[N+]=[N-])[C@@H]1OC(C)=O
InChIInChI=1S/C14H17N5O7/c1-6-4-19(14(23)16-12(6)22)13-10(17-18-15)11(25-8(3)21)9(26-13)5-24-7(2)20/h4,9-11,13H,5H2,1-3H3,(H,16,22,23)/t9-,10-,11-,13-/m1/s1
InChIKeyLMZWIWZJIZWHIW-PRULPYPASA-N
MW367.32 g/mol
LogP-0.08
Rot. Bonds5

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

[(2R,3S,4R,5R)-3-acetyloxy-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 171361605) has the molecular formula C14H17N5O7 and a molecular weight of 367.32 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3-acetyloxy-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3-acetyloxy-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
PubChem CID171361605
Molecular FormulaC14H17N5O7
Molecular Weight367.32 g/mol
Exact Mass367.11
IUPAC Name[(2R,3S,4R,5R)-3-acetyloxy-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](N=[N+]=[N-])[C@@H]1OC(C)=O
InChIInChI=1S/C14H17N5O7/c1-6-4-19(14(23)16-12(6)22)13-10(17-18-15)11(25-8(3)21)9(26-13)5-24-7(2)20/h4,9-11,13H,5H2,1-3H3,(H,16,22,23)/t9-,10-,11-,13-/m1/s1
InChIKeyLMZWIWZJIZWHIW-PRULPYPASA-N
XLogP-0.08
TPSA165.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[(2S,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 155054014
[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57495094
[(2R,3S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate
CID 87409529
[(2S,4R,5R)-3-azido-4-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 134512130
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 22792087
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 135391183
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 177270387
[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 54100196
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3-acetyloxy-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-3-acetyloxy-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 171361605) is [(2R,3S,4R,5R)-3-acetyloxy-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-3-acetyloxy-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-3-acetyloxy-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](N=[N+]=[N-])[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-3-acetyloxy-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is LMZWIWZJIZWHIW-PRULPYPASA-N. The full InChI is InChI=1S/C14H17N5O7/c1-6-4-19(14(23)16-12(6)22)13-10(17-18-15)11(25-8(3)21)9(26-13)5-24-7(2)20/h4,9-11,13H,5H2,1-3H3,(H,16,22,23)/t9-,10-,11-,13-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3-acetyloxy-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-3-acetyloxy-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 367.32 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3-acetyloxy-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 171361605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).