(2R,3R,4S,5R)-2-[6-(2-bromophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C16H15BrN4O4S — CID 138984321

IUPAC(2R,3R,4S,5R)-2-[6-(2-bromophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(Sc4ccccc4Br)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H15BrN4O4S/c17-8-3-1-2-4-10(8)26-15-11-14(18-6-19-15)21(7-20-11)16-13(24)12(23)9(5-22)25-16/h1-4,6-7,9,12-13,16,22-24H,5H2/t9-,12-,13-,16-/m1/s1
InChIKeyNKCLPOYXJIORAR-RVXWVPLUSA-N
MW439.29 g/mol
LogP1.35
Rot. Bonds4

About (2R,3R,4S,5R)-2-[6-(2-bromophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(2-bromophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 138984321) has the molecular formula C16H15BrN4O4S and a molecular weight of 439.29 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(2-bromophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(2-bromophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID138984321
Molecular FormulaC16H15BrN4O4S
Molecular Weight439.29 g/mol
Exact Mass438.00
IUPAC Name(2R,3R,4S,5R)-2-[6-(2-bromophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(Sc4ccccc4Br)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H15BrN4O4S/c17-8-3-1-2-4-10(8)26-15-11-14(18-6-19-15)21(7-20-11)16-13(24)12(23)9(5-22)25-16/h1-4,6-7,9,12-13,16,22-24H,5H2/t9-,12-,13-,16-/m1/s1
InChIKeyNKCLPOYXJIORAR-RVXWVPLUSA-N
XLogP1.35
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-[6-(2-bromophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,4S,5R)-2-(6-aminosulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14503090
(2R,3R,4S,5R)-2-[6-(4-chlorophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14803421
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
CID 7076679
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate
CID 21118760
(2R,3R,4S,5R)-2-[6-[(3-bromophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44591190
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-[6-(fluoromethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11437567
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodopurin-9-yl)oxolane-3,4-diol
CID 18661222

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(2-bromophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(2-bromophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 138984321) is (2R,3R,4S,5R)-2-[6-(2-bromophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(2-bromophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(2-bromophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(Sc4ccccc4Br)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(2-bromophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is NKCLPOYXJIORAR-RVXWVPLUSA-N. The full InChI is InChI=1S/C16H15BrN4O4S/c17-8-3-1-2-4-10(8)26-15-11-14(18-6-19-15)21(7-20-11)16-13(24)12(23)9(5-22)25-16/h1-4,6-7,9,12-13,16,22-24H,5H2/t9-,12-,13-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(2-bromophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(2-bromophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 439.29 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-(2-bromophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 138984321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).