[(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate

C13H13N5O4 — CID 155062707

IUPAC[(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@H](n2cnc3c(N=C=O)ncnc32)O1
InChIInChI=1S/C13H13N5O4/c1-8(20)21-4-9-2-3-10(22-9)18-6-16-11-12(17-7-19)14-5-15-13(11)18/h5-6,9-10H,2-4H2,1H3/t9-,10+/m0/s1
InChIKeyZVYOVLBOZLXTKH-VHSXEESVSA-N
MW303.28 g/mol
LogP1.03
Rot. Bonds4

About [(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate

[(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 155062707) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is [(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate
PubChem CID155062707
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC Name[(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@H](n2cnc3c(N=C=O)ncnc32)O1
InChIInChI=1S/C13H13N5O4/c1-8(20)21-4-9-2-3-10(22-9)18-6-16-11-12(17-7-19)14-5-15-13(11)18/h5-6,9-10H,2-4H2,1H3/t9-,10+/m0/s1
InChIKeyZVYOVLBOZLXTKH-VHSXEESVSA-N
XLogP1.03
TPSA108.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135565968
[(2S,5R)-5-(6-nitrosopurin-9-yl)oxolan-2-yl]methanol
CID 57107632
[(5R)-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate
CID 173079139
[(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 71130637
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphite
CID 138569278
6-chloro-9-[5-(prop-2-ynoxymethyl)oxolan-2-yl]purine
CID 142875087
[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxyphosphanylmethanol
CID 170179293
[3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 85115631
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
[(2S,5R)-5-[6-(2-methoxyethyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 155703606
acetylene;[5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;methanol
CID 165130368
[(2S,5R)-5-(6-hydrazinylpurin-9-yl)oxolan-2-yl]methanol
CID 135258315

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate (CID 155062707) is [(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1CC[C@H](n2cnc3c(N=C=O)ncnc32)O1.
What is the InChIKey of [(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate?
The InChIKey is ZVYOVLBOZLXTKH-VHSXEESVSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-8(20)21-4-9-2-3-10(22-9)18-6-16-11-12(17-7-19)14-5-15-13(11)18/h5-6,9-10H,2-4H2,1H3/t9-,10+/m0/s1.
What are the key properties of [(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate?
[(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 303.28 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 155062707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).