[(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate

C17H18BrN5O6S — CID 175087407

IUPAC[(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@@H](CO)O[C@H]2n2c(Br)nc3c(N)ncnc32)cc1
InChIInChI=1S/C17H18BrN5O6S/c1-8-2-4-9(5-3-8)30(26,27)29-13-12(25)10(6-24)28-16(13)23-15-11(22-17(23)18)14(19)20-7-21-15/h2-5,7,10,12-13,16,24-25H,6H2,1H3,(H2,19,20,21)/t10-,12+,13-,16-/m1/s1
InChIKeyGFMQUCSAVXJYNB-QZDOHJIMSA-N
MW500.33 g/mol
LogP0.50
Rot. Bonds5

About [(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate

[(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 175087407) has the molecular formula C17H18BrN5O6S and a molecular weight of 500.33 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
PubChem CID175087407
Molecular FormulaC17H18BrN5O6S
Molecular Weight500.33 g/mol
Exact Mass499.02
IUPAC Name[(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@@H](CO)O[C@H]2n2c(Br)nc3c(N)ncnc32)cc1
InChIInChI=1S/C17H18BrN5O6S/c1-8-2-4-9(5-3-8)30(26,27)29-13-12(25)10(6-24)28-16(13)23-15-11(22-17(23)18)14(19)20-7-21-15/h2-5,7,10,12-13,16,24-25H,6H2,1H3,(H2,19,20,21)/t10-,12+,13-,16-/m1/s1
InChIKeyGFMQUCSAVXJYNB-QZDOHJIMSA-N
XLogP0.50
TPSA162.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.33
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol
CID 57272137
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
CID 57131100
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 88525855
(2R,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 42531062
[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 51407469
[(3aR,4R,6R,6aS)-4-(6-amino-8-bromopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 92533999
[(2R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 56977453
(2R,3R,4S,5R)-2-[6-amino-8-[2-(4-methylphenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 24877943
(2R,3R,4S,5R)-2-[6-amino-8-[(4-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737955
[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171122723
(2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 154166899

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate (CID 175087407) is [(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@@H](CO)O[C@H]2n2c(Br)nc3c(N)ncnc32)cc1.
What is the InChIKey of [(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is GFMQUCSAVXJYNB-QZDOHJIMSA-N. The full InChI is InChI=1S/C17H18BrN5O6S/c1-8-2-4-9(5-3-8)30(26,27)29-13-12(25)10(6-24)28-16(13)23-15-11(22-17(23)18)14(19)20-7-21-15/h2-5,7,10,12-13,16,24-25H,6H2,1H3,(H2,19,20,21)/t10-,12+,13-,16-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
[(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 500.33 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 175087407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).