[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate

C16H17ClN4O7 — CID 141049959

IUPAC[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(n2cnc3c(Cl)ncnc32)[C@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C16H17ClN4O7/c1-7(22)25-4-10-12(26-8(2)23)13(27-9(3)24)16(28-10)21-6-20-11-14(17)18-5-19-15(11)21/h5-6,10,12-13,16H,4H2,1-3H3/t10-,12-,13-,16?/m1/s1/i1D,2D,3D
InChIKeyINOTYVPMBNDAFK-XBRLHICTSA-N
MW415.80 g/mol
LogP0.80
Rot. Bonds8

About [(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate

[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate (PubChem CID 141049959) has the molecular formula C16H17ClN4O7 and a molecular weight of 415.80 g/mol. Its IUPAC name is [(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
PubChem CID141049959
Molecular FormulaC16H17ClN4O7
Molecular Weight415.80 g/mol
Exact Mass415.10
IUPAC Name[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(n2cnc3c(Cl)ncnc32)[C@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C16H17ClN4O7/c1-7(22)25-4-10-12(26-8(2)23)13(27-9(3)24)16(28-10)21-6-20-11-14(17)18-5-19-15(11)21/h5-6,10,12-13,16H,4H2,1-3H3/t10-,12-,13-,16?/m1/s1/i1D,2D,3D
InChIKeyINOTYVPMBNDAFK-XBRLHICTSA-N
XLogP0.80
TPSA131.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.80
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377
[(2R,3R,4R)-5-[6-(4-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 166453693
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
[(2R,3R,4R)-5-[6-(3-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 166453681
[(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
[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(3,5-dimethoxybenzoyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate
CID 166453699
[(2R,3R,4R)-5-[6-(4-bromobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 166453703
[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methyl 2-deuterioacetate
CID 141049958
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate (CID 141049959) is [(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate.
What is the SMILES notation for [(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(n2cnc3c(Cl)ncnc32)[C@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H].
What is the InChIKey of [(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate?
The InChIKey is INOTYVPMBNDAFK-XBRLHICTSA-N. The full InChI is InChI=1S/C16H17ClN4O7/c1-7(22)25-4-10-12(26-8(2)23)13(27-9(3)24)16(28-10)21-6-20-11-14(17)18-5-19-15(11)21/h5-6,10,12-13,16H,4H2,1-3H3/t10-,12-,13-,16?/m1/s1/i1D,2D,3D.
What are the key properties of [(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate?
[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate has a molecular weight of 415.80 g/mol, XLogP of 0.80, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 141049959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).