[3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate

C16H17N7O7 — CID 85115631

IUPAC[3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2cnc3c(N=[N+]=[N-])ncnc32)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H17N7O7/c1-7(24)27-4-10-12(28-8(2)25)13(29-9(3)26)16(30-10)23-6-20-11-14(21-22-17)18-5-19-15(11)23/h5-6,10,12-13,16H,4H2,1-3H3
InChIKeyYIMKPCGDQZLATJ-UHFFFAOYSA-N
MW419.35 g/mol
LogP1.09
Rot. Bonds6

About [3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate

[3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 85115631) has the molecular formula C16H17N7O7 and a molecular weight of 419.35 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate
PubChem CID85115631
Molecular FormulaC16H17N7O7
Molecular Weight419.35 g/mol
Exact Mass419.12
IUPAC Name[3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2cnc3c(N=[N+]=[N-])ncnc32)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H17N7O7/c1-7(24)27-4-10-12(28-8(2)25)13(29-9(3)26)16(30-10)23-6-20-11-14(21-22-17)18-5-19-15(11)23/h5-6,10,12-13,16H,4H2,1-3H3
InChIKeyYIMKPCGDQZLATJ-UHFFFAOYSA-N
XLogP1.09
TPSA180.49 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze [3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 11730055
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(furan-3-yl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 11510556
[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl (2S)-2-aminopropanoate
CID 10601808
[(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 58619213
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl acetate
CID 15476653

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate (CID 85115631) is [3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate is CC(=O)OCC1OC(n2cnc3c(N=[N+]=[N-])ncnc32)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate?
The InChIKey is YIMKPCGDQZLATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O7/c1-7(24)27-4-10-12(28-8(2)25)13(29-9(3)26)16(30-10)23-6-20-11-14(21-22-17)18-5-19-15(11)23/h5-6,10,12-13,16H,4H2,1-3H3.
What are the key properties of [3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate?
[3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 419.35 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 85115631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).