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

C23H21BrN4O8 — CID 166453703

IUPAC[(2R,3R,4R)-5-[6-(4-bromobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(n2cnc3c(C(=O)c4ccc(Br)cc4)ncnc32)[C@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C23H21BrN4O8/c1-11(29)33-8-16-20(34-12(2)30)21(35-13(3)31)23(36-16)28-10-27-18-17(25-9-26-22(18)28)19(32)14-4-6-15(24)7-5-14/h4-7,9-10,16,20-21,23H,8H2,1-3H3/t16-,20-,21-,23?/m1/s1/i1D,2D,3D
InChIKeyWPVLOPCJJDWLGW-YRMMXHDGSA-N
MW564.36 g/mol
LogP2.14
Rot. Bonds10

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

[(2R,3R,4R)-5-[6-(4-bromobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate (PubChem CID 166453703) has the molecular formula C23H21BrN4O8 and a molecular weight of 564.36 g/mol. Its IUPAC name is [(2R,3R,4R)-5-[6-(4-bromobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3R,4R)-5-[6-(4-bromobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
PubChem CID166453703
Molecular FormulaC23H21BrN4O8
Molecular Weight564.36 g/mol
Exact Mass563.07
IUPAC Name[(2R,3R,4R)-5-[6-(4-bromobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(n2cnc3c(C(=O)c4ccc(Br)cc4)ncnc32)[C@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C23H21BrN4O8/c1-11(29)33-8-16-20(34-12(2)30)21(35-13(3)31)23(36-16)28-10-27-18-17(25-9-26-22(18)28)19(32)14-4-6-15(24)7-5-14/h4-7,9-10,16,20-21,23H,8H2,1-3H3/t16-,20-,21-,23?/m1/s1/i1D,2D,3D
InChIKeyWPVLOPCJJDWLGW-YRMMXHDGSA-N
XLogP2.14
TPSA148.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.36
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(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,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-(3-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 166453681
[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959
[(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-(2-naphthalen-2-yl-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate
CID 166453679
[(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,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(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-[1-[(4-bromophenyl)methyl]triazol-4-yl]purin-9-yl]oxolan-2-yl]methyl acetate
CID 46916012
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 11730055

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-5-[6-(4-bromobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(2R,3R,4R)-5-[6-(4-bromobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate (CID 166453703) is [(2R,3R,4R)-5-[6-(4-bromobenzoyl)purin-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-(4-bromobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3R,4R)-5-[6-(4-bromobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(n2cnc3c(C(=O)c4ccc(Br)cc4)ncnc32)[C@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H].
What is the InChIKey of [(2R,3R,4R)-5-[6-(4-bromobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate?
The InChIKey is WPVLOPCJJDWLGW-YRMMXHDGSA-N. The full InChI is InChI=1S/C23H21BrN4O8/c1-11(29)33-8-16-20(34-12(2)30)21(35-13(3)31)23(36-16)28-10-27-18-17(25-9-26-22(18)28)19(32)14-4-6-15(24)7-5-14/h4-7,9-10,16,20-21,23H,8H2,1-3H3/t16-,20-,21-,23?/m1/s1/i1D,2D,3D.
What are the key properties of [(2R,3R,4R)-5-[6-(4-bromobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate?
[(2R,3R,4R)-5-[6-(4-bromobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate has a molecular weight of 564.36 g/mol, XLogP of 2.14, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-5-[6-(4-bromobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 166453703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).