[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[1-[(4-bromophenyl)methyl]triazol-4-yl]purin-9-yl]oxolan-2-yl]methyl acetate

C25H24BrN7O7 — CID 46916012

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[1-[(4-bromophenyl)methyl]triazol-4-yl]purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(-c4cn(Cc5ccc(Br)cc5)nn4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H24BrN7O7/c1-13(34)37-10-19-22(38-14(2)35)23(39-15(3)36)25(40-19)33-12-29-21-20(27-11-28-24(21)33)18-9-32(31-30-18)8-16-4-6-17(26)7-5-16/h4-7,9,11-12,19,22-23,25H,8,10H2,1-3H3/t19-,22-,23-,25-/m1/s1
InChIKeyBOROWRDNUZWQMC-UTADQONYSA-N
MW614.41 g/mol
LogP2.22
Rot. Bonds8

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[1-[(4-bromophenyl)methyl]triazol-4-yl]purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[1-[(4-bromophenyl)methyl]triazol-4-yl]purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 46916012) has the molecular formula C25H24BrN7O7 and a molecular weight of 614.41 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[1-[(4-bromophenyl)methyl]triazol-4-yl]purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[1-[(4-bromophenyl)methyl]triazol-4-yl]purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID46916012
Molecular FormulaC25H24BrN7O7
Molecular Weight614.41 g/mol
Exact Mass613.09
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[1-[(4-bromophenyl)methyl]triazol-4-yl]purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(-c4cn(Cc5ccc(Br)cc5)nn4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H24BrN7O7/c1-13(34)37-10-19-22(38-14(2)35)23(39-15(3)36)25(40-19)33-12-29-21-20(27-11-28-24(21)33)18-9-32(31-30-18)8-16-4-6-17(26)7-5-16/h4-7,9,11-12,19,22-23,25H,8,10H2,1-3H3/t19-,22-,23-,25-/m1/s1
InChIKeyBOROWRDNUZWQMC-UTADQONYSA-N
XLogP2.22
TPSA162.44 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(furan-3-yl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 11510556
[(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-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
[(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,5R)-3,4-diacetyloxy-5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 11730055
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-[(4-methylphenyl)methyl]triazol-4-yl]purin-9-yl]oxolane-3,4-diol
CID 46913970
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl acetate
CID 15476653
[3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 85115631
[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[1-[(4-bromophenyl)methyl]triazol-4-yl]purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(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) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[1-[(4-bromophenyl)methyl]triazol-4-yl]purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[1-[(4-bromophenyl)methyl]triazol-4-yl]purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[1-[(4-bromophenyl)methyl]triazol-4-yl]purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(-c4cn(Cc5ccc(Br)cc5)nn4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[1-[(4-bromophenyl)methyl]triazol-4-yl]purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is BOROWRDNUZWQMC-UTADQONYSA-N. The full InChI is InChI=1S/C25H24BrN7O7/c1-13(34)37-10-19-22(38-14(2)35)23(39-15(3)36)25(40-19)33-12-29-21-20(27-11-28-24(21)33)18-9-32(31-30-18)8-16-4-6-17(26)7-5-16/h4-7,9,11-12,19,22-23,25H,8,10H2,1-3H3/t19-,22-,23-,25-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[1-[(4-bromophenyl)methyl]triazol-4-yl]purin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[1-[(4-bromophenyl)methyl]triazol-4-yl]purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 614.41 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[1-[(4-bromophenyl)methyl]triazol-4-yl]purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 46916012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).